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/CAP-8a18fdfd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa: 1 curr_seq: _ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((.(((((........))))).))).)))..._ nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 4, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 3, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa: 1 curr_seq: _ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((.(((((........))))).))).)))..._ nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 4, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 3, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa: 1 curr_seq: _ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((.(((((........))))).))).)))..._ nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 4, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 3, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa: 1 curr_seq: _ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((.(((((........))))).))).)))..._ nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 4, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 3, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa: 1 curr_seq: _ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((.(((((........))))).))).)))..._ nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 4, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 3, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa: 1 curr_seq: _ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((.(((((........))))).))).)))..._ nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 4, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 3, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa: 1 curr_seq: _ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((.(((((........))))).))).)))..._ nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 4, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 3, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa: 1 curr_seq: _ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((.(((((........))))).))).)))..._ nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 4, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 3, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa: 1 curr_seq: _ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((.(((((........))))).))).)))..._ nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 4, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 3, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-8a18fdfd/inputs/seq.fa: 1 curr_seq: _ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((.(((((........))))).))).)))..._ nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 4, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 3, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_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: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. 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: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_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: -378.404522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.404522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.315156 (E_RNA) where: Base-Base interactions energy: -255.361 where: short stacking energy: -119.414 Base-Backbone interact. energy: -1.077 local terms energy: -126.877698 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -316.262704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.262704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.113128 (E_RNA) where: Base-Base interactions energy: -208.755 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.460 local terms energy: -120.898612 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 13.850 (S_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: -261.771656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.771656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.923626 (E_RNA) where: Base-Base interactions energy: -166.673 where: short stacking energy: -90.878 Base-Backbone interact. energy: -1.018 local terms energy: -114.232355 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 20.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -346.757742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.757742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.068858 (E_RNA) where: Base-Base interactions energy: -231.102 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.704 local terms energy: -115.262513 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -258.288416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.288416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.317609 (E_RNA) where: Base-Base interactions energy: -170.999 where: short stacking energy: -73.271 Base-Backbone interact. energy: 0.113 local terms energy: -90.431039 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -14.006 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -314.238885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.238885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.762220 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -90.837 Base-Backbone interact. energy: 0.146 local terms energy: -93.603912 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -286.872446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.872446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.446599 (E_RNA) where: Base-Base interactions energy: -190.233 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.056 local terms energy: -101.157142 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -216.242638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.242638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.740202 (E_RNA) where: Base-Base interactions energy: -139.157 where: short stacking energy: -59.794 Base-Backbone interact. energy: -0.174 local terms energy: -83.409883 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -201.619280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.619280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.283615 (E_RNA) where: Base-Base interactions energy: -125.298 where: short stacking energy: -68.160 Base-Backbone interact. energy: 0.299 local terms energy: -87.284299 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 10.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -220.165027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.165027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.809542 (E_RNA) where: Base-Base interactions energy: -136.069 where: short stacking energy: -63.287 Base-Backbone interact. energy: 1.182 local terms energy: -95.922297 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 10.645 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -425.973255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.973255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.389504 (E_RNA) where: Base-Base interactions energy: -287.163 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.146 local terms energy: -143.079857 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -298.825657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.825657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.146435 (E_RNA) where: Base-Base interactions energy: -195.852 where: short stacking energy: -95.164 Base-Backbone interact. energy: 0.143 local terms energy: -113.437155 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -331.243767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.243767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.390884 (E_RNA) where: Base-Base interactions energy: -217.087 where: short stacking energy: -87.238 Base-Backbone interact. energy: 0.132 local terms energy: -118.435822 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -353.769595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.769595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.594654 (E_RNA) where: Base-Base interactions energy: -242.027 where: short stacking energy: -97.709 Base-Backbone interact. energy: -0.624 local terms energy: -118.943500 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -272.368959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.368959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.457485 (E_RNA) where: Base-Base interactions energy: -164.231 where: short stacking energy: -71.275 Base-Backbone interact. energy: -0.259 local terms energy: -111.967371 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -315.946550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.946550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.798696 (E_RNA) where: Base-Base interactions energy: -215.690 where: short stacking energy: -96.967 Base-Backbone interact. energy: -0.175 local terms energy: -102.933780 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -377.254745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.254745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.479448 (E_RNA) where: Base-Base interactions energy: -259.676 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.914 local terms energy: -116.889029 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -309.840657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.840657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.603235 (E_RNA) where: Base-Base interactions energy: -205.711 where: short stacking energy: -102.320 Base-Backbone interact. energy: -1.234 local terms energy: -107.658991 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 4.763 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -277.720407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.720407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.505176 (E_RNA) where: Base-Base interactions energy: -176.919 where: short stacking energy: -64.637 Base-Backbone interact. energy: -0.091 local terms energy: -101.494488 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.785 (S_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: -270.338394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.338394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.003868 (E_RNA) where: Base-Base interactions energy: -175.183 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.336 local terms energy: -95.485610 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -426.174153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.174153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.593024 (E_RNA) where: Base-Base interactions energy: -287.313 where: short stacking energy: -125.539 Base-Backbone interact. energy: 0.418 local terms energy: -142.697759 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -35.980 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: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -309.966465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.966465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.719833 (E_RNA) where: Base-Base interactions energy: -194.986 where: short stacking energy: -101.240 Base-Backbone interact. energy: -1.716 local terms energy: -123.017545 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -385.178791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.178791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.854387 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.512 local terms energy: -129.710988 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -325.109958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.109958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.983027 (E_RNA) where: Base-Base interactions energy: -217.793 where: short stacking energy: -88.740 Base-Backbone interact. energy: -1.770 local terms energy: -107.420524 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -21.861 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -334.982577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.982577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.361279 (E_RNA) where: Base-Base interactions energy: -217.965 where: short stacking energy: -106.422 Base-Backbone interact. energy: -1.180 local terms energy: -117.215842 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -306.051905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.051905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.882342 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -98.535 Base-Backbone interact. energy: -0.262 local terms energy: -111.984776 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -360.106474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.106474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.280153 (E_RNA) where: Base-Base interactions energy: -244.749 where: short stacking energy: -110.219 Base-Backbone interact. energy: -0.430 local terms energy: -115.100848 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -345.292307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.292307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.813865 (E_RNA) where: Base-Base interactions energy: -237.387 where: short stacking energy: -100.236 Base-Backbone interact. energy: -0.841 local terms energy: -107.586105 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -25.651 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -353.759484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.759484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.129610 (E_RNA) where: Base-Base interactions energy: -238.848 where: short stacking energy: -104.719 Base-Backbone interact. energy: -1.314 local terms energy: -113.967692 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -26.032 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -315.552818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.552818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.079892 (E_RNA) where: Base-Base interactions energy: -212.781 where: short stacking energy: -95.023 Base-Backbone interact. energy: 0.794 local terms energy: -104.092667 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -26.962 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -439.402892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.402892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.477823 (E_RNA) where: Base-Base interactions energy: -295.599 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.828 local terms energy: -147.050594 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -425.627475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.627475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.091441 (E_RNA) where: Base-Base interactions energy: -295.242 where: short stacking energy: -133.861 Base-Backbone interact. energy: -0.005 local terms energy: -133.843876 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -36.735 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -321.302990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.302990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.933060 (E_RNA) where: Base-Base interactions energy: -217.985 where: short stacking energy: -91.236 Base-Backbone interact. energy: -1.393 local terms energy: -109.555167 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -426.736613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.736613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.200927 (E_RNA) where: Base-Base interactions energy: -286.680 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.008 local terms energy: -141.512586 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -322.067658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.067658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.749048 (E_RNA) where: Base-Base interactions energy: -216.428 where: short stacking energy: -94.794 Base-Backbone interact. energy: -0.288 local terms energy: -108.032447 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -390.777008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.777008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.436436 (E_RNA) where: Base-Base interactions energy: -260.470 where: short stacking energy: -128.096 Base-Backbone interact. energy: -0.015 local terms energy: -130.951927 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -296.414348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.414348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.058933 (E_RNA) where: Base-Base interactions energy: -194.247 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.503 local terms energy: -103.308595 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -379.869913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.869913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.407661 (E_RNA) where: Base-Base interactions energy: -246.305 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.602 local terms energy: -134.500776 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 1.538 (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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -330.911669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.911669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.242919 (E_RNA) where: Base-Base interactions energy: -219.059 where: short stacking energy: -101.770 Base-Backbone interact. energy: -0.883 local terms energy: -111.300964 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -348.428894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.428894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.856354 (E_RNA) where: Base-Base interactions energy: -230.046 where: short stacking energy: -102.456 Base-Backbone interact. energy: 1.318 local terms energy: -120.127465 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -443.679252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.679252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.921769 (E_RNA) where: Base-Base interactions energy: -308.848 where: short stacking energy: -139.680 Base-Backbone interact. energy: -0.101 local terms energy: -138.973164 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -444.866366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.866366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.201803 (E_RNA) where: Base-Base interactions energy: -307.719 where: short stacking energy: -142.642 Base-Backbone interact. energy: 0.448 local terms energy: -139.930677 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -416.657730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.657730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.758689 (E_RNA) where: Base-Base interactions energy: -286.713 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.007 local terms energy: -130.039032 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -299.420617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.420617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.401975 (E_RNA) where: Base-Base interactions energy: -191.325 where: short stacking energy: -65.615 Base-Backbone interact. energy: 0.183 local terms energy: -117.260226 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 8.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -409.318791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.318791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.413579 (E_RNA) where: Base-Base interactions energy: -280.502 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.446 local terms energy: -128.465648 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -331.200921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.200921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.182538 (E_RNA) where: Base-Base interactions energy: -229.256 where: short stacking energy: -95.916 Base-Backbone interact. energy: 3.369 local terms energy: -108.295700 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -359.841118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.841118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.119696 (E_RNA) where: Base-Base interactions energy: -240.068 where: short stacking energy: -106.809 Base-Backbone interact. energy: 0.109 local terms energy: -120.160868 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -30.475 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -322.308884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.308884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.121277 (E_RNA) where: Base-Base interactions energy: -225.719 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.945 local terms energy: -98.457181 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -23.089 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -361.855075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.855075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.176811 (E_RNA) where: Base-Base interactions energy: -255.727 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.009 local terms energy: -107.440488 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 1.322 (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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -318.695941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.695941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.221791 (E_RNA) where: Base-Base interactions energy: -226.771 where: short stacking energy: -107.380 Base-Backbone interact. energy: -0.052 local terms energy: -92.399351 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -441.536218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.536218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.367833 (E_RNA) where: Base-Base interactions energy: -299.982 where: short stacking energy: -129.463 Base-Backbone interact. energy: -0.876 local terms energy: -144.510117 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -454.005192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.005192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.158114 (E_RNA) where: Base-Base interactions energy: -303.409 where: short stacking energy: -149.636 Base-Backbone interact. energy: -0.110 local terms energy: -150.639648 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -44.747 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: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -448.295479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.295479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.000649 (E_RNA) where: Base-Base interactions energy: -307.909 where: short stacking energy: -135.024 Base-Backbone interact. energy: -0.817 local terms energy: -141.274932 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -419.222418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.222418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.232742 (E_RNA) where: Base-Base interactions energy: -293.110 where: short stacking energy: -128.353 Base-Backbone interact. energy: -1.455 local terms energy: -125.667465 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -298.824662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.824662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.136327 (E_RNA) where: Base-Base interactions energy: -212.632 where: short stacking energy: -84.696 Base-Backbone interact. energy: -0.320 local terms energy: -92.184167 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 6.312 (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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -422.347398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.347398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.426918 (E_RNA) where: Base-Base interactions energy: -284.107 where: short stacking energy: -126.650 Base-Backbone interact. energy: -0.109 local terms energy: -138.210204 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -38.488 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: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -340.181087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.684741 (E_RNA) where: Base-Base interactions energy: -235.513 where: short stacking energy: -92.696 Base-Backbone interact. energy: -0.261 local terms energy: -109.910466 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -364.509962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.509962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.659913 (E_RNA) where: Base-Base interactions energy: -242.706 where: short stacking energy: -99.567 Base-Backbone interact. energy: -1.075 local terms energy: -120.879221 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -297.471838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.471838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.784692 (E_RNA) where: Base-Base interactions energy: -206.814 where: short stacking energy: -84.762 Base-Backbone interact. energy: -0.800 local terms energy: -93.170740 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -15.272 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -337.455773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.455773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.243695 (E_RNA) where: Base-Base interactions energy: -218.025 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.544 local terms energy: -119.675678 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -439.176859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.176859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.134541 (E_RNA) where: Base-Base interactions energy: -304.606 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.669 local terms energy: -138.859845 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -450.389679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.389679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.675275 (E_RNA) where: Base-Base interactions energy: -306.692 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.812 local terms energy: -143.171466 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -40.227 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: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -454.841294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.841294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.965546 (E_RNA) where: Base-Base interactions energy: -315.648 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.303 local terms energy: -140.015489 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -36.551 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: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -418.006351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.006351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.307240 (E_RNA) where: Base-Base interactions energy: -280.568 where: short stacking energy: -121.061 Base-Backbone interact. energy: 0.565 local terms energy: -138.304540 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -32.149 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: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -406.033919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.033919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.065181 (E_RNA) where: Base-Base interactions energy: -264.734 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.252 local terms energy: -141.079166 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -328.709646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.709646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.333166 (E_RNA) where: Base-Base interactions energy: -210.419 where: short stacking energy: -97.221 Base-Backbone interact. energy: -0.252 local terms energy: -121.661555 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -377.475457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.475457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.335428 (E_RNA) where: Base-Base interactions energy: -262.370 where: short stacking energy: -110.996 Base-Backbone interact. energy: -0.702 local terms energy: -116.263734 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -366.228293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.228293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.773492 (E_RNA) where: Base-Base interactions energy: -244.021 where: short stacking energy: -119.143 Base-Backbone interact. energy: -0.074 local terms energy: -124.679029 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -381.818663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.818663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.072860 (E_RNA) where: Base-Base interactions energy: -277.293 where: short stacking energy: -119.978 Base-Backbone interact. energy: 0.707 local terms energy: -105.487281 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -290.456076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.456076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.595822 (E_RNA) where: Base-Base interactions energy: -181.713 where: short stacking energy: -85.446 Base-Backbone interact. energy: -0.275 local terms energy: -110.608002 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -439.176974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.176974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.158764 (E_RNA) where: Base-Base interactions energy: -310.304 where: short stacking energy: -126.122 Base-Backbone interact. energy: -0.227 local terms energy: -133.627891 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -447.240442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.240442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.406966 (E_RNA) where: Base-Base interactions energy: -319.434 where: short stacking energy: -132.497 Base-Backbone interact. energy: -0.102 local terms energy: -129.870761 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.664 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: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -453.032068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.032068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.244052 (E_RNA) where: Base-Base interactions energy: -302.036 where: short stacking energy: -135.698 Base-Backbone interact. energy: -0.719 local terms energy: -150.489335 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -414.813173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.813173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.161813 (E_RNA) where: Base-Base interactions energy: -271.485 where: short stacking energy: -133.652 Base-Backbone interact. energy: -0.104 local terms energy: -144.573139 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -413.202656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.202656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.421447 (E_RNA) where: Base-Base interactions energy: -282.973 where: short stacking energy: -122.903 Base-Backbone interact. energy: 0.176 local terms energy: -130.623698 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -29.973 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: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -432.589777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.589777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.434329 (E_RNA) where: Base-Base interactions energy: -292.974 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.047 local terms energy: -140.413491 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -325.122881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.122881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.225832 (E_RNA) where: Base-Base interactions energy: -225.665 where: short stacking energy: -101.423 Base-Backbone interact. energy: -1.155 local terms energy: -102.405385 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -371.978045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.978045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.530824 (E_RNA) where: Base-Base interactions energy: -256.284 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.196 local terms energy: -116.050874 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -31.878 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -357.549748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.549748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.123696 (E_RNA) where: Base-Base interactions energy: -246.122 where: short stacking energy: -118.308 Base-Backbone interact. energy: 0.516 local terms energy: -114.517224 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -290.325192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.325192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.369555 (E_RNA) where: Base-Base interactions energy: -188.162 where: short stacking energy: -86.838 Base-Backbone interact. energy: -0.886 local terms energy: -106.321521 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -471.831405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.831405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.780095 (E_RNA) where: Base-Base interactions energy: -324.666 where: short stacking energy: -145.547 Base-Backbone interact. energy: 0.487 local terms energy: -149.601851 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -41.241 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -426.370552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.370552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.196758 (E_RNA) where: Base-Base interactions energy: -301.825 where: short stacking energy: -130.926 Base-Backbone interact. energy: -0.183 local terms energy: -129.189117 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -451.868135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.868135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.597073 (E_RNA) where: Base-Base interactions energy: -299.322 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.010 local terms energy: -153.265117 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -443.632464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.632464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.737187 (E_RNA) where: Base-Base interactions energy: -301.117 where: short stacking energy: -142.831 Base-Backbone interact. energy: -0.001 local terms energy: -142.619234 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -42.672 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: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -388.194906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.194906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.812992 (E_RNA) where: Base-Base interactions energy: -261.957 where: short stacking energy: -127.403 Base-Backbone interact. energy: 0.778 local terms energy: -127.634079 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -390.723093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.723093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.886075 (E_RNA) where: Base-Base interactions energy: -268.002 where: short stacking energy: -104.834 Base-Backbone interact. energy: -0.245 local terms energy: -122.639283 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -379.695250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.695250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.181601 (E_RNA) where: Base-Base interactions energy: -244.661 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.154 local terms energy: -135.366371 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -302.697111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.697111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.062956 (E_RNA) where: Base-Base interactions energy: -211.398 where: short stacking energy: -95.474 Base-Backbone interact. energy: 2.424 local terms energy: -96.089298 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -356.730795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.730795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.937189 (E_RNA) where: Base-Base interactions energy: -233.332 where: short stacking energy: -108.496 Base-Backbone interact. energy: -0.465 local terms energy: -123.139614 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -28.743 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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -272.334950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.334950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.525984 (E_RNA) where: Base-Base interactions energy: -189.421 where: short stacking energy: -78.227 Base-Backbone interact. energy: 0.194 local terms energy: -93.299005 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 10.191 (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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -466.975673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.975673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.907728 (E_RNA) where: Base-Base interactions energy: -316.877 where: short stacking energy: -145.610 Base-Backbone interact. energy: 0.422 local terms energy: -152.452537 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -461.606386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.606386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.020132 (E_RNA) where: Base-Base interactions energy: -313.095 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.118 local terms energy: -150.807028 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -425.778198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.778198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.346991 (E_RNA) where: Base-Base interactions energy: -302.812 where: short stacking energy: -131.986 Base-Backbone interact. energy: 0.458 local terms energy: -127.992506 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -442.488158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.488158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.724566 (E_RNA) where: Base-Base interactions energy: -302.717 where: short stacking energy: -143.171 Base-Backbone interact. energy: -0.011 local terms energy: -139.996036 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -436.427072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.427072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.093235 (E_RNA) where: Base-Base interactions energy: -305.209 where: short stacking energy: -140.191 Base-Backbone interact. energy: -0.059 local terms energy: -132.825061 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -382.730528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.730528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.139940 (E_RNA) where: Base-Base interactions energy: -263.337 where: short stacking energy: -124.527 Base-Backbone interact. energy: -0.120 local terms energy: -119.683436 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -34.270 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: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -363.684648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.684648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.242288 (E_RNA) where: Base-Base interactions energy: -254.876 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.127 local terms energy: -110.238796 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -376.336936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.336936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.691617 (E_RNA) where: Base-Base interactions energy: -254.021 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.096 local terms energy: -123.574965 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -334.970963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.970963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.381945 (E_RNA) where: Base-Base interactions energy: -229.302 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.383 local terms energy: -107.696788 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -267.594742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.594742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.261951 (E_RNA) where: Base-Base interactions energy: -174.581 where: short stacking energy: -74.084 Base-Backbone interact. energy: -0.295 local terms energy: -96.385326 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -472.165898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.165898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.354254 (E_RNA) where: Base-Base interactions energy: -324.292 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.287 local terms energy: -148.775662 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -462.980699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.980699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.205818 (E_RNA) where: Base-Base interactions energy: -320.665 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.171 local terms energy: -143.370343 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -446.170978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.170978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.524644 (E_RNA) where: Base-Base interactions energy: -301.945 where: short stacking energy: -140.049 Base-Backbone interact. energy: -0.007 local terms energy: -145.572721 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -425.575353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.575353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.790617 (E_RNA) where: Base-Base interactions energy: -291.088 where: short stacking energy: -131.071 Base-Backbone interact. energy: -0.522 local terms energy: -139.180257 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -417.191117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.191117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.757365 (E_RNA) where: Base-Base interactions energy: -284.027 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.535 local terms energy: -133.194666 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -401.704009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.704009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.863797 (E_RNA) where: Base-Base interactions energy: -274.675 where: short stacking energy: -121.426 Base-Backbone interact. energy: -0.834 local terms energy: -127.354340 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -406.645745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.645745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.836223 (E_RNA) where: Base-Base interactions energy: -290.146 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.157 local terms energy: -117.533309 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -365.010260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.010260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.386073 (E_RNA) where: Base-Base interactions energy: -234.785 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.916 local terms energy: -129.684776 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -38.389 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: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -345.416734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.416734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.611661 (E_RNA) where: Base-Base interactions energy: -243.140 where: short stacking energy: -100.158 Base-Backbone interact. energy: -0.742 local terms energy: -107.729640 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 6.195 (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: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -350.694144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.694144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.395478 (E_RNA) where: Base-Base interactions energy: -250.467 where: short stacking energy: -96.958 Base-Backbone interact. energy: -0.268 local terms energy: -100.660772 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -27.868 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: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -460.600612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.600612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.457068 (E_RNA) where: Base-Base interactions energy: -307.203 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.392 local terms energy: -154.861152 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -469.998483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.998483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.074338 (E_RNA) where: Base-Base interactions energy: -323.363 where: short stacking energy: -146.805 Base-Backbone interact. energy: 1.143 local terms energy: -149.854392 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -445.733973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.733973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.370180 (E_RNA) where: Base-Base interactions energy: -290.512 where: short stacking energy: -131.147 Base-Backbone interact. energy: -1.343 local terms energy: -154.515544 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -428.799771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.799771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.123100 (E_RNA) where: Base-Base interactions energy: -298.625 where: short stacking energy: -131.403 Base-Backbone interact. energy: -0.312 local terms energy: -135.186293 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -420.418377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.418377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.759609 (E_RNA) where: Base-Base interactions energy: -281.392 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.249 local terms energy: -139.118197 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -42.909 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: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -427.498421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.498421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.527617 (E_RNA) where: Base-Base interactions energy: -295.364 where: short stacking energy: -125.218 Base-Backbone interact. energy: -0.041 local terms energy: -133.122494 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -371.020199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.020199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.211128 (E_RNA) where: Base-Base interactions energy: -243.833 where: short stacking energy: -119.357 Base-Backbone interact. energy: -0.372 local terms energy: -127.005533 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -333.607198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.607198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.251151 (E_RNA) where: Base-Base interactions energy: -220.043 where: short stacking energy: -92.000 Base-Backbone interact. energy: -0.084 local terms energy: -115.124622 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -366.025190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.025190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.499681 (E_RNA) where: Base-Base interactions energy: -241.007 where: short stacking energy: -128.557 Base-Backbone interact. energy: 0.351 local terms energy: -126.843788 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -368.962897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.962897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.414497 (E_RNA) where: Base-Base interactions energy: -259.139 where: short stacking energy: -116.338 Base-Backbone interact. energy: -0.191 local terms energy: -111.084659 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -468.350559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.350559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.058297 (E_RNA) where: Base-Base interactions energy: -327.930 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.322 local terms energy: -140.806306 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -42.595 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -462.202754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.202754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.839307 (E_RNA) where: Base-Base interactions energy: -316.712 where: short stacking energy: -151.780 Base-Backbone interact. energy: -0.032 local terms energy: -147.095473 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -446.689140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.689140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.824539 (E_RNA) where: Base-Base interactions energy: -295.411 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.885 local terms energy: -150.528559 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -48.864 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: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -423.949087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.949087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.833639 (E_RNA) where: Base-Base interactions energy: -302.425 where: short stacking energy: -138.292 Base-Backbone interact. energy: 0.154 local terms energy: -127.562609 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -437.864773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.864773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.271629 (E_RNA) where: Base-Base interactions energy: -299.188 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.635 local terms energy: -139.448061 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -427.636808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.636808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.882473 (E_RNA) where: Base-Base interactions energy: -289.408 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.211 local terms energy: -138.263303 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -379.705777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.705777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.323793 (E_RNA) where: Base-Base interactions energy: -258.441 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.929 local terms energy: -120.954184 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -321.052689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.052689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.638173 (E_RNA) where: Base-Base interactions energy: -226.409 where: short stacking energy: -99.520 Base-Backbone interact. energy: -0.627 local terms energy: -97.602196 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -363.754899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.754899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.242170 (E_RNA) where: Base-Base interactions energy: -249.359 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.369 local terms energy: -114.513708 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -27.713 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: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -333.478766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.478766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.621859 (E_RNA) where: Base-Base interactions energy: -220.068 where: short stacking energy: -102.188 Base-Backbone interact. energy: -0.575 local terms energy: -112.978977 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -25.781 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -463.705058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.705058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.907829 (E_RNA) where: Base-Base interactions energy: -316.978 where: short stacking energy: -145.502 Base-Backbone interact. energy: 0.454 local terms energy: -148.382984 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -455.692866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.692866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.987142 (E_RNA) where: Base-Base interactions energy: -311.584 where: short stacking energy: -142.368 Base-Backbone interact. energy: -0.313 local terms energy: -144.090048 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -42.870 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: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -451.842261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.842261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.590478 (E_RNA) where: Base-Base interactions energy: -302.486 where: short stacking energy: -140.247 Base-Backbone interact. energy: -0.043 local terms energy: -150.061624 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -432.258461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.258461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.563647 (E_RNA) where: Base-Base interactions energy: -295.237 where: short stacking energy: -137.718 Base-Backbone interact. energy: -0.461 local terms energy: -138.865853 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -37.735 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: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -419.509431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.509431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.019446 (E_RNA) where: Base-Base interactions energy: -281.239 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.058 local terms energy: -143.722629 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -376.672396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.672396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.596610 (E_RNA) where: Base-Base interactions energy: -256.716 where: short stacking energy: -115.016 Base-Backbone interact. energy: -0.139 local terms energy: -121.741984 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -410.503874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.503874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.238384 (E_RNA) where: Base-Base interactions energy: -284.151 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.099 local terms energy: -127.988046 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -351.417252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.417252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.689751 (E_RNA) where: Base-Base interactions energy: -226.830 where: short stacking energy: -105.900 Base-Backbone interact. energy: 0.359 local terms energy: -125.218398 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -31.585 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: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -328.706963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.706963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.813455 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -101.384 Base-Backbone interact. energy: 1.554 local terms energy: -96.813807 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 2.106 (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: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -361.474798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.474798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.434693 (E_RNA) where: Base-Base interactions energy: -250.705 where: short stacking energy: -112.265 Base-Backbone interact. energy: -0.210 local terms energy: -112.518966 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -468.252694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.252694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.375994 (E_RNA) where: Base-Base interactions energy: -317.603 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.168 local terms energy: -152.605251 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -456.790729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.790729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.965206 (E_RNA) where: Base-Base interactions energy: -312.760 where: short stacking energy: -141.493 Base-Backbone interact. energy: 1.024 local terms energy: -147.229221 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -40.538 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: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -460.801681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.801681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.064663 (E_RNA) where: Base-Base interactions energy: -317.971 where: short stacking energy: -134.207 Base-Backbone interact. energy: -1.048 local terms energy: -143.045287 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -437.874495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.874495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.143658 (E_RNA) where: Base-Base interactions energy: -309.667 where: short stacking energy: -127.631 Base-Backbone interact. energy: -1.365 local terms energy: -127.110940 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -394.322299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.322299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.430429 (E_RNA) where: Base-Base interactions energy: -256.556 where: short stacking energy: -122.644 Base-Backbone interact. energy: -0.550 local terms energy: -137.325072 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -35.129 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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -397.622124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.622124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.601563 (E_RNA) where: Base-Base interactions energy: -262.167 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.256 local terms energy: -140.178731 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -380.439633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.439633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.746323 (E_RNA) where: Base-Base interactions energy: -248.393 where: short stacking energy: -128.395 Base-Backbone interact. energy: -1.255 local terms energy: -131.098142 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -371.033286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.033286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.255450 (E_RNA) where: Base-Base interactions energy: -248.869 where: short stacking energy: -118.621 Base-Backbone interact. energy: 0.558 local terms energy: -122.944895 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -367.760562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.760562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.572873 (E_RNA) where: Base-Base interactions energy: -259.312 where: short stacking energy: -106.786 Base-Backbone interact. energy: 1.098 local terms energy: -111.358529 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -356.636689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.636689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.029090 (E_RNA) where: Base-Base interactions energy: -253.283 where: short stacking energy: -119.695 Base-Backbone interact. energy: -0.059 local terms energy: -103.686524 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -26.541 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: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -465.788303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.788303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.452837 (E_RNA) where: Base-Base interactions energy: -314.632 where: short stacking energy: -138.697 Base-Backbone interact. energy: -0.295 local terms energy: -151.525287 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -458.921655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.921655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.810618 (E_RNA) where: Base-Base interactions energy: -309.566 where: short stacking energy: -129.166 Base-Backbone interact. energy: -1.094 local terms energy: -149.150244 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -465.274798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.274798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.779584 (E_RNA) where: Base-Base interactions energy: -315.688 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.387 local terms energy: -150.704255 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -440.773331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.773331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.504315 (E_RNA) where: Base-Base interactions energy: -299.750 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.243 local terms energy: -141.511713 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -37.730 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: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -384.560725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.560725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.651521 (E_RNA) where: Base-Base interactions energy: -255.435 where: short stacking energy: -120.245 Base-Backbone interact. energy: -0.050 local terms energy: -129.166443 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -32.315 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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -419.749805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.749805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.954656 (E_RNA) where: Base-Base interactions energy: -276.956 where: short stacking energy: -121.917 Base-Backbone interact. energy: 0.149 local terms energy: -143.146976 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -390.331967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.331967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.880142 (E_RNA) where: Base-Base interactions energy: -258.860 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.077 local terms energy: -134.942642 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -365.982110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.982110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.109389 (E_RNA) where: Base-Base interactions energy: -247.215 where: short stacking energy: -117.646 Base-Backbone interact. energy: -0.735 local terms energy: -118.158617 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -31.304 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: 17 Temperature: 1.300000 Total energy: -356.749647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.749647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.818523 (E_RNA) where: Base-Base interactions energy: -225.003 where: short stacking energy: -108.882 Base-Backbone interact. energy: -0.650 local terms energy: -132.165048 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -364.471405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.471405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.093438 (E_RNA) where: Base-Base interactions energy: -241.971 where: short stacking energy: -110.007 Base-Backbone interact. energy: -1.236 local terms energy: -122.886690 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -466.231568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.231568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.291851 (E_RNA) where: Base-Base interactions energy: -329.241 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.383 local terms energy: -138.667247 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -471.352860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.352860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.424449 (E_RNA) where: Base-Base interactions energy: -321.223 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.306 local terms energy: -150.895193 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -450.723812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.723812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.373182 (E_RNA) where: Base-Base interactions energy: -306.606 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.061 local terms energy: -145.706727 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 1.649 (S_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: 18 Temperature: 1.050000 Total energy: -452.092374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.092374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.270316 (E_RNA) where: Base-Base interactions energy: -320.226 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.403 local terms energy: -131.641499 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -427.302447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.302447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.578527 (E_RNA) where: Base-Base interactions energy: -286.901 where: short stacking energy: -137.962 Base-Backbone interact. energy: -0.432 local terms energy: -140.245113 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -37.512 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -392.440286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.440286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.649276 (E_RNA) where: Base-Base interactions energy: -269.049 where: short stacking energy: -119.139 Base-Backbone interact. energy: -0.050 local terms energy: -123.549421 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -35.660 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: 18 Temperature: 1.200000 Total energy: -386.441070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.441070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.826850 (E_RNA) where: Base-Base interactions energy: -258.801 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.470 local terms energy: -127.556157 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -33.184 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: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -385.988035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.988035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.691534 (E_RNA) where: Base-Base interactions energy: -269.435 where: short stacking energy: -125.058 Base-Backbone interact. energy: 0.258 local terms energy: -120.514937 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -360.988776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.988776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.742603 (E_RNA) where: Base-Base interactions energy: -235.641 where: short stacking energy: -115.030 Base-Backbone interact. energy: -0.659 local terms energy: -125.442933 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -356.418962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.418962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.777306 (E_RNA) where: Base-Base interactions energy: -246.874 where: short stacking energy: -93.379 Base-Backbone interact. energy: -0.373 local terms energy: -110.529913 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -471.076712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.076712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.985398 (E_RNA) where: Base-Base interactions energy: -323.934 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.515 local terms energy: -148.536586 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -461.218167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.218167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.721118 (E_RNA) where: Base-Base interactions energy: -303.250 where: short stacking energy: -143.674 Base-Backbone interact. energy: -0.724 local terms energy: -158.746685 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -458.905187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.905187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.908596 (E_RNA) where: Base-Base interactions energy: -318.821 where: short stacking energy: -141.827 Base-Backbone interact. energy: -0.516 local terms energy: -140.571636 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 1.003 (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: 19 Temperature: 1.050000 Total energy: -435.956013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.956013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.294126 (E_RNA) where: Base-Base interactions energy: -295.803 where: short stacking energy: -129.270 Base-Backbone interact. energy: -0.528 local terms energy: -139.963400 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -443.318979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.318979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.528132 (E_RNA) where: Base-Base interactions energy: -309.136 where: short stacking energy: -131.573 Base-Backbone interact. energy: -0.382 local terms energy: -134.010057 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -30.140 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: 19 Temperature: 1.150000 Total energy: -414.445271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.445271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.555767 (E_RNA) where: Base-Base interactions energy: -279.584 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.037 local terms energy: -134.934890 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -379.182814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.182814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.334264 (E_RNA) where: Base-Base interactions energy: -249.630 where: short stacking energy: -105.055 Base-Backbone interact. energy: -0.211 local terms energy: -129.493208 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -31.699 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: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -366.975323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.975323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.354538 (E_RNA) where: Base-Base interactions energy: -246.166 where: short stacking energy: -127.870 Base-Backbone interact. energy: -0.662 local terms energy: -120.525636 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -39.121 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: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -373.634244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.634244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.835205 (E_RNA) where: Base-Base interactions energy: -252.279 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.154 local terms energy: -121.402034 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -31.031 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: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -348.959219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.959219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.098771 (E_RNA) where: Base-Base interactions energy: -239.434 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.951 local terms energy: -110.713867 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -453.862202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.862202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.858887 (E_RNA) where: Base-Base interactions energy: -305.201 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.472 local terms energy: -150.186257 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -460.497856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.497856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.232696 (E_RNA) where: Base-Base interactions energy: -314.188 where: short stacking energy: -130.660 Base-Backbone interact. energy: -0.402 local terms energy: -147.642546 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -460.129475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.129475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.282345 (E_RNA) where: Base-Base interactions energy: -310.975 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.006 local terms energy: -149.302283 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -436.349848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.349848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.428566 (E_RNA) where: Base-Base interactions energy: -292.786 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.613 local terms energy: -143.029285 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -44.370 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: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -431.826616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.826616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.067999 (E_RNA) where: Base-Base interactions energy: -290.863 where: short stacking energy: -141.235 Base-Backbone interact. energy: 0.272 local terms energy: -141.477443 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -42.369 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: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -383.483141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.483141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.883862 (E_RNA) where: Base-Base interactions energy: -267.643 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.325 local terms energy: -115.915645 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -376.913399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.913399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.488277 (E_RNA) where: Base-Base interactions energy: -252.506 where: short stacking energy: -119.689 Base-Backbone interact. energy: -0.656 local terms energy: -124.326640 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -380.603100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.603100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.712244 (E_RNA) where: Base-Base interactions energy: -258.008 where: short stacking energy: -124.910 Base-Backbone interact. energy: -0.742 local terms energy: -122.962860 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 1.109 (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: 20 Temperature: 1.300000 Total energy: -377.210219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.210219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.333652 (E_RNA) where: Base-Base interactions energy: -257.169 where: short stacking energy: -112.672 Base-Backbone interact. energy: -0.768 local terms energy: -119.396566 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -33.111 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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -368.787497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.787497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.228611 (E_RNA) where: Base-Base interactions energy: -243.951 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.182 local terms energy: -126.095061 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -456.877176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.877176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.661384 (E_RNA) where: Base-Base interactions energy: -316.973 where: short stacking energy: -142.215 Base-Backbone interact. energy: 0.753 local terms energy: -142.442290 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -463.037839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.037839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.154704 (E_RNA) where: Base-Base interactions energy: -314.682 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.059 local terms energy: -148.413182 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -46.651 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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -453.944467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.944467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.405803 (E_RNA) where: Base-Base interactions energy: -304.199 where: short stacking energy: -132.918 Base-Backbone interact. energy: 0.045 local terms energy: -150.251955 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -436.627072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.627072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.775535 (E_RNA) where: Base-Base interactions energy: -294.912 where: short stacking energy: -130.994 Base-Backbone interact. energy: -0.014 local terms energy: -141.850328 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -439.703337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.703337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.203536 (E_RNA) where: Base-Base interactions energy: -309.473 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.827 local terms energy: -129.903774 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -34.978 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -407.454803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.454803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.524839 (E_RNA) where: Base-Base interactions energy: -283.108 where: short stacking energy: -121.662 Base-Backbone interact. energy: -1.194 local terms energy: -123.222320 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -32.182 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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -380.336389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.336389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.536598 (E_RNA) where: Base-Base interactions energy: -257.898 where: short stacking energy: -121.268 Base-Backbone interact. energy: -0.240 local terms energy: -122.399305 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -34.246 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -366.779295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.779295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.328175 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -115.345 Base-Backbone interact. energy: -1.003 local terms energy: -118.028340 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -381.968615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.968615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.399196 (E_RNA) where: Base-Base interactions energy: -257.138 where: short stacking energy: -114.853 Base-Backbone interact. energy: 0.553 local terms energy: -125.814369 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -30.829 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: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -361.523010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.523010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.834214 (E_RNA) where: Base-Base interactions energy: -247.039 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.175 local terms energy: -114.620788 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -450.532037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.532037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.714418 (E_RNA) where: Base-Base interactions energy: -298.474 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.230 local terms energy: -152.011091 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -463.816848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.816848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.353858 (E_RNA) where: Base-Base interactions energy: -314.758 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.074 local terms energy: -149.521576 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -457.927475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.927475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.300945 (E_RNA) where: Base-Base interactions energy: -315.805 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.058 local terms energy: -142.438351 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -43.948 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: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -447.090208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.090208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.455430 (E_RNA) where: Base-Base interactions energy: -305.677 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.016 local terms energy: -141.763135 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -44.791 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: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -448.004462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.004462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.328092 (E_RNA) where: Base-Base interactions energy: -312.195 where: short stacking energy: -130.314 Base-Backbone interact. energy: -0.085 local terms energy: -136.048187 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -416.146517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.146517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.545162 (E_RNA) where: Base-Base interactions energy: -296.085 where: short stacking energy: -120.970 Base-Backbone interact. energy: 0.781 local terms energy: -121.241161 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -32.075 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: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -404.778443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.778443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.646488 (E_RNA) where: Base-Base interactions energy: -273.715 where: short stacking energy: -123.875 Base-Backbone interact. energy: -0.748 local terms energy: -131.183255 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -389.544584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.544584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.701141 (E_RNA) where: Base-Base interactions energy: -274.331 where: short stacking energy: -110.835 Base-Backbone interact. energy: -0.169 local terms energy: -117.200695 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -29.261 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: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -364.385535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.385535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.155527 (E_RNA) where: Base-Base interactions energy: -248.152 where: short stacking energy: -113.568 Base-Backbone interact. energy: 0.547 local terms energy: -117.550015 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -354.982570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.982570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.277237 (E_RNA) where: Base-Base interactions energy: -224.135 where: short stacking energy: -101.658 Base-Backbone interact. energy: -0.200 local terms energy: -130.942252 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -35.791 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: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -457.411318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.411318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.917148 (E_RNA) where: Base-Base interactions energy: -313.703 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.046 local terms energy: -144.168104 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -44.456 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: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -460.165777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.165777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.635412 (E_RNA) where: Base-Base interactions energy: -316.168 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.254 local terms energy: -144.213998 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -444.151305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.151305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.606482 (E_RNA) where: Base-Base interactions energy: -299.886 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.001 local terms energy: -144.719107 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -444.864235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.864235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.994568 (E_RNA) where: Base-Base interactions energy: -307.140 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.013 local terms energy: -137.841444 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -44.447 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: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -457.137908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.137908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.222663 (E_RNA) where: Base-Base interactions energy: -318.935 where: short stacking energy: -134.896 Base-Backbone interact. energy: 1.166 local terms energy: -139.454450 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -38.599 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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -432.021472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.021472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.266895 (E_RNA) where: Base-Base interactions energy: -301.350 where: short stacking energy: -126.765 Base-Backbone interact. energy: 0.447 local terms energy: -131.364158 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -398.552616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.552616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.748883 (E_RNA) where: Base-Base interactions energy: -282.161 where: short stacking energy: -116.910 Base-Backbone interact. energy: -1.015 local terms energy: -115.573168 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -370.754904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.754904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.372860 (E_RNA) where: Base-Base interactions energy: -252.281 where: short stacking energy: -120.173 Base-Backbone interact. energy: -0.840 local terms energy: -119.250941 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -352.613312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.613312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.094743 (E_RNA) where: Base-Base interactions energy: -246.731 where: short stacking energy: -113.355 Base-Backbone interact. energy: 1.206 local terms energy: -107.569665 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -367.426876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.426876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.188128 (E_RNA) where: Base-Base interactions energy: -260.458 where: short stacking energy: -105.157 Base-Backbone interact. energy: 4.144 local terms energy: -111.874900 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -467.786012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.786012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.137735 (E_RNA) where: Base-Base interactions energy: -311.561 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.044 local terms energy: -156.532974 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -47.583 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -465.354046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.354046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.576219 (E_RNA) where: Base-Base interactions energy: -325.115 where: short stacking energy: -140.166 Base-Backbone interact. energy: -0.003 local terms energy: -140.458729 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -459.661400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.661400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.679699 (E_RNA) where: Base-Base interactions energy: -301.310 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.587 local terms energy: -157.783092 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -49.125 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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -451.366583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.366583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.633061 (E_RNA) where: Base-Base interactions energy: -302.239 where: short stacking energy: -144.380 Base-Backbone interact. energy: -0.002 local terms energy: -151.392164 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -433.086391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.086391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.760262 (E_RNA) where: Base-Base interactions energy: -297.470 where: short stacking energy: -119.153 Base-Backbone interact. energy: -0.278 local terms energy: -136.011830 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -429.588199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.588199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.250208 (E_RNA) where: Base-Base interactions energy: -298.488 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.604 local terms energy: -131.157472 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.662 (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: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -407.231733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.231733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.529556 (E_RNA) where: Base-Base interactions energy: -289.186 where: short stacking energy: -125.579 Base-Backbone interact. energy: -0.130 local terms energy: -118.213255 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -38.324 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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -374.335969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.335969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.635680 (E_RNA) where: Base-Base interactions energy: -259.018 where: short stacking energy: -115.748 Base-Backbone interact. energy: -0.629 local terms energy: -116.988060 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -29.752 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: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -377.212425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.212425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.759354 (E_RNA) where: Base-Base interactions energy: -270.298 where: short stacking energy: -112.920 Base-Backbone interact. energy: 0.193 local terms energy: -108.654655 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -361.830397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.830397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.711339 (E_RNA) where: Base-Base interactions energy: -238.756 where: short stacking energy: -104.499 Base-Backbone interact. energy: -0.708 local terms energy: -123.247326 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -461.318006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.318006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.366201 (E_RNA) where: Base-Base interactions energy: -312.331 where: short stacking energy: -141.069 Base-Backbone interact. energy: -0.023 local terms energy: -149.011870 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -47.469 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: 25 Temperature: 0.950000 Total energy: -459.857174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.857174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.017660 (E_RNA) where: Base-Base interactions energy: -324.339 where: short stacking energy: -141.284 Base-Backbone interact. energy: -1.368 local terms energy: -134.310303 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -41.777 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -461.705958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.705958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.792613 (E_RNA) where: Base-Base interactions energy: -315.648 where: short stacking energy: -150.223 Base-Backbone interact. energy: 0.320 local terms energy: -146.463863 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -45.914 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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -451.169002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.169002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.248971 (E_RNA) where: Base-Base interactions energy: -296.901 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.025 local terms energy: -154.322328 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -42.849 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -432.215651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.215651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.785584 (E_RNA) where: Base-Base interactions energy: -305.694 where: short stacking energy: -123.904 Base-Backbone interact. energy: -0.106 local terms energy: -128.984908 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -405.605400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.605400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.311724 (E_RNA) where: Base-Base interactions energy: -281.049 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.549 local terms energy: -125.713395 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -410.493174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.493174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.637895 (E_RNA) where: Base-Base interactions energy: -280.881 where: short stacking energy: -127.501 Base-Backbone interact. energy: 0.022 local terms energy: -129.778959 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -39.013 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: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -375.185130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.185130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.482465 (E_RNA) where: Base-Base interactions energy: -246.716 where: short stacking energy: -116.779 Base-Backbone interact. energy: -0.250 local terms energy: -131.516563 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -355.331506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.331506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.061571 (E_RNA) where: Base-Base interactions energy: -232.479 where: short stacking energy: -108.327 Base-Backbone interact. energy: -1.037 local terms energy: -122.545476 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -335.402820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.402820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.736932 (E_RNA) where: Base-Base interactions energy: -227.962 where: short stacking energy: -110.797 Base-Backbone interact. energy: -0.887 local terms energy: -106.888361 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -471.619034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.619034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.071048 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.710 local terms energy: -144.157012 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -40.550 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: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -463.304367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.304367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.603284 (E_RNA) where: Base-Base interactions energy: -308.054 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.002 local terms energy: -155.547773 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -442.571300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.571300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.026552 (E_RNA) where: Base-Base interactions energy: -305.525 where: short stacking energy: -142.805 Base-Backbone interact. energy: -0.635 local terms energy: -136.867259 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -450.492818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.492818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.112035 (E_RNA) where: Base-Base interactions energy: -315.446 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.462 local terms energy: -135.204665 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -411.439159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.439159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.967929 (E_RNA) where: Base-Base interactions energy: -287.162 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.158 local terms energy: -126.647281 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -40.104 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: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -426.641946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.641946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.101500 (E_RNA) where: Base-Base interactions energy: -299.017 where: short stacking energy: -120.712 Base-Backbone interact. energy: -1.663 local terms energy: -127.421320 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -396.744648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.744648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.448935 (E_RNA) where: Base-Base interactions energy: -261.960 where: short stacking energy: -120.516 Base-Backbone interact. energy: -0.282 local terms energy: -135.207097 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -41.210 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) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -363.531942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.531942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.448837 (E_RNA) where: Base-Base interactions energy: -237.020 where: short stacking energy: -122.554 Base-Backbone interact. energy: -0.646 local terms energy: -126.782978 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -362.873958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.873958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.158797 (E_RNA) where: Base-Base interactions energy: -244.722 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.222 local terms energy: -118.215501 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -27.154 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: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -347.469906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.469906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.798296 (E_RNA) where: Base-Base interactions energy: -250.251 where: short stacking energy: -103.761 Base-Backbone interact. energy: 0.534 local terms energy: -98.080742 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -469.594738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.594738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.718557 (E_RNA) where: Base-Base interactions energy: -330.565 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.030 local terms energy: -139.123465 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -40.908 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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -475.629307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.629307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.755393 (E_RNA) where: Base-Base interactions energy: -323.366 where: short stacking energy: -152.184 Base-Backbone interact. energy: -0.227 local terms energy: -152.162144 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -47.281 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -454.927368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.927368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.003607 (E_RNA) where: Base-Base interactions energy: -311.614 where: short stacking energy: -141.600 Base-Backbone interact. energy: -0.009 local terms energy: -144.380546 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -451.912902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.912902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.058967 (E_RNA) where: Base-Base interactions energy: -304.505 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.280 local terms energy: -147.273433 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -410.295700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.295700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.258497 (E_RNA) where: Base-Base interactions energy: -291.213 where: short stacking energy: -126.369 Base-Backbone interact. energy: -0.923 local terms energy: -123.122029 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -390.184741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.184741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.718868 (E_RNA) where: Base-Base interactions energy: -260.679 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.311 local terms energy: -129.729149 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -384.743390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.743390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.095640 (E_RNA) where: Base-Base interactions energy: -257.557 where: short stacking energy: -121.900 Base-Backbone interact. energy: -0.217 local terms energy: -127.322557 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -32.969 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: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -368.691068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.691068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.396053 (E_RNA) where: Base-Base interactions energy: -247.149 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.521 local terms energy: -121.725495 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -35.124 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: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -361.556979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.556979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.340433 (E_RNA) where: Base-Base interactions energy: -235.128 where: short stacking energy: -104.732 Base-Backbone interact. energy: -0.201 local terms energy: -127.012304 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -28.448 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: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -344.629828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.629828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.024035 (E_RNA) where: Base-Base interactions energy: -224.013 where: short stacking energy: -91.695 Base-Backbone interact. energy: -0.457 local terms energy: -120.553581 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -479.288768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.288768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.288768 (E_RNA) where: Base-Base interactions energy: -336.178 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.847 local terms energy: -142.263494 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -42.914 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: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -464.073046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.073046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.179295 (E_RNA) where: Base-Base interactions energy: -311.342 where: short stacking energy: -143.641 Base-Backbone interact. energy: 0.723 local terms energy: -153.560371 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -461.403036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.403036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.683831 (E_RNA) where: Base-Base interactions energy: -310.941 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.047 local terms energy: -150.695661 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -44.914 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: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -450.788015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.788015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.910375 (E_RNA) where: Base-Base interactions energy: -308.430 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.154 local terms energy: -142.326461 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -432.342753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.342753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.080562 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.012 local terms energy: -143.767309 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -399.932215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.932215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.014429 (E_RNA) where: Base-Base interactions energy: -263.473 where: short stacking energy: -115.829 Base-Backbone interact. energy: 0.285 local terms energy: -136.826343 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -374.863983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.863983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.624609 (E_RNA) where: Base-Base interactions energy: -247.975 where: short stacking energy: -118.679 Base-Backbone interact. energy: 0.694 local terms energy: -128.343801 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -379.529768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.529768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.565377 (E_RNA) where: Base-Base interactions energy: -261.768 where: short stacking energy: -114.577 Base-Backbone interact. energy: -0.027 local terms energy: -117.770232 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -38.873 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: 28 Temperature: 1.300000 Total energy: -363.780771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.780771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.930706 (E_RNA) where: Base-Base interactions energy: -245.080 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.526 local terms energy: -118.324850 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -359.566347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.566347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.926372 (E_RNA) where: Base-Base interactions energy: -238.992 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.087 local terms energy: -120.847201 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -37.264 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: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -476.570923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.570923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.651982 (E_RNA) where: Base-Base interactions energy: -331.878 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.922 local terms energy: -143.851630 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -463.107287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.107287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.124863 (E_RNA) where: Base-Base interactions energy: -312.407 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.389 local terms energy: -150.328948 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -456.717767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.717767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.112591 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.239 local terms energy: -144.427579 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -447.528235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.528235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.943448 (E_RNA) where: Base-Base interactions energy: -303.058 where: short stacking energy: -149.151 Base-Backbone interact. energy: -0.075 local terms energy: -144.810821 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -423.172679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.172679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.943658 (E_RNA) where: Base-Base interactions energy: -289.796 where: short stacking energy: -136.041 Base-Backbone interact. energy: 1.813 local terms energy: -135.961216 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -36.603 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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -429.870545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.870545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.591383 (E_RNA) where: Base-Base interactions energy: -292.407 where: short stacking energy: -130.001 Base-Backbone interact. energy: -0.344 local terms energy: -137.841129 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -392.577000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.577000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.681937 (E_RNA) where: Base-Base interactions energy: -267.694 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.132 local terms energy: -124.856599 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -388.715977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.715977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.146243 (E_RNA) where: Base-Base interactions energy: -278.756 where: short stacking energy: -120.899 Base-Backbone interact. energy: -0.593 local terms energy: -109.797408 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -349.849519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.849519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.385141 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -108.306 Base-Backbone interact. energy: -0.838 local terms energy: -113.993742 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -360.339831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.339831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.835599 (E_RNA) where: Base-Base interactions energy: -240.976 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.127 local terms energy: -119.732884 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -30.812 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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -479.041435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.041435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.170412 (E_RNA) where: Base-Base interactions energy: -338.961 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.719 local terms energy: -139.489981 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -41.698 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: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -473.823646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.823646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.031966 (E_RNA) where: Base-Base interactions energy: -324.142 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.327 local terms energy: -149.563233 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -451.325075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.325075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.611086 (E_RNA) where: Base-Base interactions energy: -301.163 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.406 local terms energy: -150.042607 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -40.535 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: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -444.441619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.441619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.526216 (E_RNA) where: Base-Base interactions energy: -306.799 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.566 local terms energy: -137.161292 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -43.303 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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -420.946455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.946455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.465518 (E_RNA) where: Base-Base interactions energy: -285.289 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.089 local terms energy: -136.087494 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -435.578868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.578868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.992041 (E_RNA) where: Base-Base interactions energy: -290.809 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.323 local terms energy: -144.860292 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -37.743 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: 30 Temperature: 1.200000 Total energy: -405.537394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.537394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.609184 (E_RNA) where: Base-Base interactions energy: -282.239 where: short stacking energy: -132.008 Base-Backbone interact. energy: -0.010 local terms energy: -123.360132 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -37.975 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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -366.293598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.293598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.018100 (E_RNA) where: Base-Base interactions energy: -249.910 where: short stacking energy: -107.707 Base-Backbone interact. energy: -0.456 local terms energy: -116.652356 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -29.404 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: 30 Temperature: 1.300000 Total energy: -335.967001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.967001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.918726 (E_RNA) where: Base-Base interactions energy: -219.262 where: short stacking energy: -95.960 Base-Backbone interact. energy: 0.482 local terms energy: -119.138366 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -339.284452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.284452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.824308 (E_RNA) where: Base-Base interactions energy: -223.387 where: short stacking energy: -103.682 Base-Backbone interact. energy: -0.271 local terms energy: -116.166527 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -482.569421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.569421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.730973 (E_RNA) where: Base-Base interactions energy: -333.351 where: short stacking energy: -141.685 Base-Backbone interact. energy: -0.857 local terms energy: -148.522145 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -456.024663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.024663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.239691 (E_RNA) where: Base-Base interactions energy: -307.977 where: short stacking energy: -140.563 Base-Backbone interact. energy: -0.166 local terms energy: -148.096759 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -41.120 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -475.682011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.682011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.954528 (E_RNA) where: Base-Base interactions energy: -335.885 where: short stacking energy: -151.250 Base-Backbone interact. energy: 0.543 local terms energy: -140.612013 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -40.664 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -438.749591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.749591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.835455 (E_RNA) where: Base-Base interactions energy: -300.903 where: short stacking energy: -140.688 Base-Backbone interact. energy: -0.149 local terms energy: -137.783429 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -426.115690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.115690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.525561 (E_RNA) where: Base-Base interactions energy: -290.228 where: short stacking energy: -133.916 Base-Backbone interact. energy: -0.444 local terms energy: -135.853053 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -433.717308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.717308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.830250 (E_RNA) where: Base-Base interactions energy: -296.155 where: short stacking energy: -125.298 Base-Backbone interact. energy: -0.119 local terms energy: -137.556528 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -400.253505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.253505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.287118 (E_RNA) where: Base-Base interactions energy: -288.704 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.024 local terms energy: -113.559156 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 2.034 (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: 31 Temperature: 1.250000 Total energy: -369.002182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.002182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.931290 (E_RNA) where: Base-Base interactions energy: -249.019 where: short stacking energy: -114.650 Base-Backbone interact. energy: -0.095 local terms energy: -122.817757 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -363.195475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.195475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.082216 (E_RNA) where: Base-Base interactions energy: -234.827 where: short stacking energy: -108.596 Base-Backbone interact. energy: -0.030 local terms energy: -129.225577 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -367.710089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.710089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.879819 (E_RNA) where: Base-Base interactions energy: -244.416 where: short stacking energy: -117.425 Base-Backbone interact. energy: 0.199 local terms energy: -123.662776 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -35.849 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -468.389178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.389178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.577181 (E_RNA) where: Base-Base interactions energy: -317.662 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.049 local terms energy: -150.866565 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -461.496326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.496326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.618514 (E_RNA) where: Base-Base interactions energy: -325.546 where: short stacking energy: -139.647 Base-Backbone interact. energy: -0.152 local terms energy: -135.920160 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -451.756026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.756026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.220543 (E_RNA) where: Base-Base interactions energy: -309.132 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.001 local terms energy: -144.087804 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -441.074756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.074756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.140066 (E_RNA) where: Base-Base interactions energy: -299.240 where: short stacking energy: -130.740 Base-Backbone interact. energy: -0.178 local terms energy: -141.721907 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -449.597905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.597905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.598179 (E_RNA) where: Base-Base interactions energy: -309.438 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.001 local terms energy: -140.159729 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -42.743 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: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -427.417596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.417596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.417973 (E_RNA) where: Base-Base interactions energy: -297.057 where: short stacking energy: -125.591 Base-Backbone interact. energy: -0.261 local terms energy: -130.099471 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -359.766438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.766438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.913986 (E_RNA) where: Base-Base interactions energy: -230.783 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.429 local terms energy: -128.702107 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -400.360176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.360176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.868410 (E_RNA) where: Base-Base interactions energy: -279.713 where: short stacking energy: -113.613 Base-Backbone interact. energy: -0.784 local terms energy: -121.370861 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 1.508 (S_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: 32 Temperature: 1.300000 Total energy: -354.636076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.636076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.239941 (E_RNA) where: Base-Base interactions energy: -237.367 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.954 local terms energy: -116.919048 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -33.963 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: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -351.046970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.046970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.465526 (E_RNA) where: Base-Base interactions energy: -243.345 where: short stacking energy: -117.819 Base-Backbone interact. energy: -0.188 local terms energy: -107.932356 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -477.818222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.818222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.821185 (E_RNA) where: Base-Base interactions energy: -326.242 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.007 local terms energy: -151.572791 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -45.543 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: 33 Temperature: 0.950000 Total energy: -455.050760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.050760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.353691 (E_RNA) where: Base-Base interactions energy: -312.837 where: short stacking energy: -129.846 Base-Backbone interact. energy: -0.215 local terms energy: -142.301859 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -458.930201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.930201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.956967 (E_RNA) where: Base-Base interactions energy: -321.905 where: short stacking energy: -137.353 Base-Backbone interact. energy: 0.243 local terms energy: -137.294956 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -444.451441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.451441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.974097 (E_RNA) where: Base-Base interactions energy: -300.092 where: short stacking energy: -144.131 Base-Backbone interact. energy: -0.620 local terms energy: -144.262133 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -435.127894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.127894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.230505 (E_RNA) where: Base-Base interactions energy: -300.796 where: short stacking energy: -127.281 Base-Backbone interact. energy: -0.120 local terms energy: -134.314044 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -383.904353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.904353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.432779 (E_RNA) where: Base-Base interactions energy: -265.790 where: short stacking energy: -116.102 Base-Backbone interact. energy: -0.218 local terms energy: -119.424875 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 1.528 (S_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: 33 Temperature: 1.200000 Total energy: -364.454706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.454706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.779573 (E_RNA) where: Base-Base interactions energy: -242.790 where: short stacking energy: -111.877 Base-Backbone interact. energy: -0.789 local terms energy: -121.200367 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -365.082934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.082934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.153086 (E_RNA) where: Base-Base interactions energy: -256.619 where: short stacking energy: -109.046 Base-Backbone interact. energy: 1.034 local terms energy: -109.567843 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -29.169 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: 33 Temperature: 1.300000 Total energy: -360.362607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.362607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.730237 (E_RNA) where: Base-Base interactions energy: -241.731 where: short stacking energy: -118.506 Base-Backbone interact. energy: -0.267 local terms energy: -118.733013 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -359.617627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.617627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.068491 (E_RNA) where: Base-Base interactions energy: -246.035 where: short stacking energy: -110.548 Base-Backbone interact. energy: -0.216 local terms energy: -113.818121 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -33.748 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -467.911820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.911820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.366479 (E_RNA) where: Base-Base interactions energy: -318.134 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.582 local terms energy: -149.649956 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -462.256663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.256663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.291331 (E_RNA) where: Base-Base interactions energy: -314.984 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.018 local terms energy: -147.289307 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -44.271 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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -452.567571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.567571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.041140 (E_RNA) where: Base-Base interactions energy: -312.971 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.112 local terms energy: -139.958725 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -41.246 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -448.469694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.469694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.472678 (E_RNA) where: Base-Base interactions energy: -310.822 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.584 local terms energy: -137.066552 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -37.030 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -432.117214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.117214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.353231 (E_RNA) where: Base-Base interactions energy: -297.550 where: short stacking energy: -141.494 Base-Backbone interact. energy: -0.671 local terms energy: -134.132762 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -382.381199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.381199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.541685 (E_RNA) where: Base-Base interactions energy: -256.589 where: short stacking energy: -120.752 Base-Backbone interact. energy: -1.039 local terms energy: -124.914156 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -378.497789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.497789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.661529 (E_RNA) where: Base-Base interactions energy: -261.573 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.006 local terms energy: -117.082735 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -330.587974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.587974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.357357 (E_RNA) where: Base-Base interactions energy: -223.053 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.511 local terms energy: -107.793365 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -346.262017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.262017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.420849 (E_RNA) where: Base-Base interactions energy: -228.646 where: short stacking energy: -110.079 Base-Backbone interact. energy: -0.314 local terms energy: -117.460966 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -30.327 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -333.731396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.731396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.715102 (E_RNA) where: Base-Base interactions energy: -227.875 where: short stacking energy: -86.238 Base-Backbone interact. energy: -0.235 local terms energy: -106.605660 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -470.151424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.151424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.268192 (E_RNA) where: Base-Base interactions energy: -323.444 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.609 local terms energy: -146.215394 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -473.760222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.760222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.418362 (E_RNA) where: Base-Base interactions energy: -320.405 where: short stacking energy: -141.355 Base-Backbone interact. energy: 1.264 local terms energy: -156.277238 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -453.692391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.692391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.906445 (E_RNA) where: Base-Base interactions energy: -302.799 where: short stacking energy: -138.365 Base-Backbone interact. energy: -0.024 local terms energy: -151.083403 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -462.604613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.604613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.645439 (E_RNA) where: Base-Base interactions energy: -327.925 where: short stacking energy: -135.662 Base-Backbone interact. energy: 0.495 local terms energy: -135.215274 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -410.887038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.887038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.727862 (E_RNA) where: Base-Base interactions energy: -280.161 where: short stacking energy: -121.453 Base-Backbone interact. energy: -1.022 local terms energy: -130.544561 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -394.907803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.907803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.104582 (E_RNA) where: Base-Base interactions energy: -254.118 where: short stacking energy: -121.681 Base-Backbone interact. energy: -0.450 local terms energy: -140.536687 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -38.985 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: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -417.538845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.538845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.673061 (E_RNA) where: Base-Base interactions energy: -287.084 where: short stacking energy: -119.009 Base-Backbone interact. energy: -0.519 local terms energy: -130.070583 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -361.411388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.411388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.007049 (E_RNA) where: Base-Base interactions energy: -236.343 where: short stacking energy: -113.488 Base-Backbone interact. energy: -0.595 local terms energy: -125.069316 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -346.887622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.887622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.205282 (E_RNA) where: Base-Base interactions energy: -228.977 where: short stacking energy: -107.699 Base-Backbone interact. energy: -0.211 local terms energy: -118.017392 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -33.348 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: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -341.117590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.117590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.599353 (E_RNA) where: Base-Base interactions energy: -230.738 where: short stacking energy: -101.299 Base-Backbone interact. energy: -0.088 local terms energy: -110.773715 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -26.935 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: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -480.384008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.384008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.659009 (E_RNA) where: Base-Base interactions energy: -323.209 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.079 local terms energy: -160.371739 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -473.300683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.300683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.333005 (E_RNA) where: Base-Base interactions energy: -323.336 where: short stacking energy: -127.900 Base-Backbone interact. energy: -0.443 local terms energy: -149.554451 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -39.871 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: 36 Temperature: 1.000000 Total energy: -462.332215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.332215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.511539 (E_RNA) where: Base-Base interactions energy: -328.720 where: short stacking energy: -137.784 Base-Backbone interact. energy: -0.260 local terms energy: -133.531743 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -432.989527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.989527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.317707 (E_RNA) where: Base-Base interactions energy: -298.261 where: short stacking energy: -130.712 Base-Backbone interact. energy: -1.077 local terms energy: -133.980078 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -35.048 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: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -423.197599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.197599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.281180 (E_RNA) where: Base-Base interactions energy: -282.219 where: short stacking energy: -132.646 Base-Backbone interact. energy: 0.053 local terms energy: -143.115558 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 2.084 (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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -398.555483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.555483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.747135 (E_RNA) where: Base-Base interactions energy: -270.261 where: short stacking energy: -123.603 Base-Backbone interact. energy: -0.022 local terms energy: -128.464318 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -36.780 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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -416.178108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.178108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.279843 (E_RNA) where: Base-Base interactions energy: -284.988 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.166 local terms energy: -131.125948 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -370.043672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.043672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.545757 (E_RNA) where: Base-Base interactions energy: -242.592 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.005 local terms energy: -127.948331 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -35.619 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -354.114311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.114311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.516178 (E_RNA) where: Base-Base interactions energy: -234.397 where: short stacking energy: -115.334 Base-Backbone interact. energy: -0.243 local terms energy: -120.876181 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -376.415340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.415340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.709431 (E_RNA) where: Base-Base interactions energy: -262.657 where: short stacking energy: -107.816 Base-Backbone interact. energy: -1.088 local terms energy: -112.964067 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -32.538 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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -482.025929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.025929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.031503 (E_RNA) where: Base-Base interactions energy: -331.023 where: short stacking energy: -150.555 Base-Backbone interact. energy: -0.325 local terms energy: -152.683779 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -44.037 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: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -463.813996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.813996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.946536 (E_RNA) where: Base-Base interactions energy: -321.932 where: short stacking energy: -134.273 Base-Backbone interact. energy: -0.367 local terms energy: -141.646938 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -38.128 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: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -467.084203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.084203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.098590 (E_RNA) where: Base-Base interactions energy: -328.156 where: short stacking energy: -134.609 Base-Backbone interact. energy: 0.566 local terms energy: -139.509242 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -41.010 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -450.278660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.278660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.342754 (E_RNA) where: Base-Base interactions energy: -311.516 where: short stacking energy: -136.204 Base-Backbone interact. energy: 1.357 local terms energy: -140.183561 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -39.455 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: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -433.138303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.138303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.383492 (E_RNA) where: Base-Base interactions energy: -301.345 where: short stacking energy: -134.802 Base-Backbone interact. energy: 1.041 local terms energy: -133.079646 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -401.697552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.697552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.907441 (E_RNA) where: Base-Base interactions energy: -275.701 where: short stacking energy: -134.248 Base-Backbone interact. energy: -0.579 local terms energy: -125.628146 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -410.599660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.599660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.794002 (E_RNA) where: Base-Base interactions energy: -279.189 where: short stacking energy: -135.065 Base-Backbone interact. energy: 1.098 local terms energy: -132.703530 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -40.712 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -366.224372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.224372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.025762 (E_RNA) where: Base-Base interactions energy: -246.356 where: short stacking energy: -117.642 Base-Backbone interact. energy: 1.179 local terms energy: -121.848107 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -359.314631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.314631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.081482 (E_RNA) where: Base-Base interactions energy: -247.238 where: short stacking energy: -108.529 Base-Backbone interact. energy: -0.243 local terms energy: -113.600395 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -25.449 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -382.113659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.113659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.980314 (E_RNA) where: Base-Base interactions energy: -255.747 where: short stacking energy: -134.406 Base-Backbone interact. energy: -0.085 local terms energy: -127.148889 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -483.005431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.005431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.537386 (E_RNA) where: Base-Base interactions energy: -334.421 where: short stacking energy: -143.336 Base-Backbone interact. energy: -1.272 local terms energy: -147.845103 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -38.560 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -471.256312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.256312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.654049 (E_RNA) where: Base-Base interactions energy: -323.339 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.437 local terms energy: -148.877640 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -464.718599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.718599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.957185 (E_RNA) where: Base-Base interactions energy: -328.369 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.324 local terms energy: -136.263355 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -431.305375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.305375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.479739 (E_RNA) where: Base-Base interactions energy: -296.411 where: short stacking energy: -122.046 Base-Backbone interact. energy: -0.185 local terms energy: -134.883505 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -429.656408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.656408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.764410 (E_RNA) where: Base-Base interactions energy: -290.949 where: short stacking energy: -129.276 Base-Backbone interact. energy: -0.169 local terms energy: -138.646109 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -40.083 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -393.590321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.590321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.785646 (E_RNA) where: Base-Base interactions energy: -259.679 where: short stacking energy: -126.116 Base-Backbone interact. energy: -0.726 local terms energy: -134.381072 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 1.195 (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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -383.719319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.719319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.151697 (E_RNA) where: Base-Base interactions energy: -257.892 where: short stacking energy: -118.207 Base-Backbone interact. energy: -0.182 local terms energy: -126.076947 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -371.800968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.800968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.984298 (E_RNA) where: Base-Base interactions energy: -252.530 where: short stacking energy: -123.799 Base-Backbone interact. energy: 0.750 local terms energy: -120.204827 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -377.014201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.014201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.268804 (E_RNA) where: Base-Base interactions energy: -263.726 where: short stacking energy: -103.059 Base-Backbone interact. energy: -0.040 local terms energy: -114.502875 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -37.199 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -356.319888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.319888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.569002 (E_RNA) where: Base-Base interactions energy: -242.290 where: short stacking energy: -107.095 Base-Backbone interact. energy: -0.908 local terms energy: -113.370310 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -33.911 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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -476.938465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.938465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.988730 (E_RNA) where: Base-Base interactions energy: -331.689 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.587 local terms energy: -144.712252 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -36.690 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -468.212886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.212886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.330922 (E_RNA) where: Base-Base interactions energy: -331.463 where: short stacking energy: -140.986 Base-Backbone interact. energy: 0.074 local terms energy: -136.941587 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -461.669008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.669008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.748411 (E_RNA) where: Base-Base interactions energy: -310.813 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.018 local terms energy: -150.917163 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -441.877323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.877323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.029852 (E_RNA) where: Base-Base interactions energy: -303.608 where: short stacking energy: -128.871 Base-Backbone interact. energy: -0.384 local terms energy: -138.037708 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -437.510121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.510121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.809749 (E_RNA) where: Base-Base interactions energy: -295.901 where: short stacking energy: -113.125 Base-Backbone interact. energy: -0.749 local terms energy: -141.159128 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -36.178 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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -392.557404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.557404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.797307 (E_RNA) where: Base-Base interactions energy: -262.564 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.492 local terms energy: -129.741976 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -38.249 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -382.460636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.460636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.186844 (E_RNA) where: Base-Base interactions energy: -277.937 where: short stacking energy: -124.036 Base-Backbone interact. energy: -0.239 local terms energy: -106.010655 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -370.432206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.432206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.249270 (E_RNA) where: Base-Base interactions energy: -242.601 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.704 local terms energy: -128.944774 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -352.316426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.316426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.627108 (E_RNA) where: Base-Base interactions energy: -234.803 where: short stacking energy: -99.170 Base-Backbone interact. energy: -0.995 local terms energy: -116.828956 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -346.906073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.906073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.055349 (E_RNA) where: Base-Base interactions energy: -238.121 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.233 local terms energy: -108.701866 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -473.363478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.363478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.590401 (E_RNA) where: Base-Base interactions energy: -325.582 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.282 local terms energy: -147.726368 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -40.949 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: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -470.695765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.695765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.712262 (E_RNA) where: Base-Base interactions energy: -327.475 where: short stacking energy: -137.089 Base-Backbone interact. energy: -0.537 local terms energy: -142.700391 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -455.752285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.752285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.298796 (E_RNA) where: Base-Base interactions energy: -304.544 where: short stacking energy: -145.256 Base-Backbone interact. energy: -0.044 local terms energy: -153.710846 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -441.307092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.307092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.509529 (E_RNA) where: Base-Base interactions energy: -303.805 where: short stacking energy: -128.324 Base-Backbone interact. energy: -0.208 local terms energy: -137.496892 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -35.797 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -440.692512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.692512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.018177 (E_RNA) where: Base-Base interactions energy: -317.226 where: short stacking energy: -135.174 Base-Backbone interact. energy: -0.448 local terms energy: -123.343616 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -32.728 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: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -438.362238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.362238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.469056 (E_RNA) where: Base-Base interactions energy: -315.621 where: short stacking energy: -128.673 Base-Backbone interact. energy: 4.221 local terms energy: -127.068626 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -369.359762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.359762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.677446 (E_RNA) where: Base-Base interactions energy: -249.349 where: short stacking energy: -114.049 Base-Backbone interact. energy: -0.068 local terms energy: -120.260905 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -3.656 tors. eta vs tors. theta energy: -34.735 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: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -394.274340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.274340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.195629 (E_RNA) where: Base-Base interactions energy: -265.468 where: short stacking energy: -116.730 Base-Backbone interact. energy: 1.869 local terms energy: -131.596344 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -41.087 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: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -366.059290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.059290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.186177 (E_RNA) where: Base-Base interactions energy: -249.101 where: short stacking energy: -123.307 Base-Backbone interact. energy: 0.646 local terms energy: -117.731136 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -328.674730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.674730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.610090 (E_RNA) where: Base-Base interactions energy: -236.630 where: short stacking energy: -112.346 Base-Backbone interact. energy: -0.575 local terms energy: -93.405917 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -478.330196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.330196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.607553 (E_RNA) where: Base-Base interactions energy: -336.498 where: short stacking energy: -139.762 Base-Backbone interact. energy: -0.558 local terms energy: -141.551738 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -471.147503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.147503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.518204 (E_RNA) where: Base-Base interactions energy: -326.612 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.850 local terms energy: -144.056110 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -455.940729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.940729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.141357 (E_RNA) where: Base-Base interactions energy: -319.877 where: short stacking energy: -137.474 Base-Backbone interact. energy: -0.089 local terms energy: -136.175293 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -38.056 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -427.613712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.613712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.739303 (E_RNA) where: Base-Base interactions energy: -290.266 where: short stacking energy: -124.521 Base-Backbone interact. energy: -0.175 local terms energy: -137.297890 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -37.593 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -434.881261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.881261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.281455 (E_RNA) where: Base-Base interactions energy: -292.544 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.805 local terms energy: -141.932056 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -38.261 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -435.681143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.681143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.051829 (E_RNA) where: Base-Base interactions energy: -300.950 where: short stacking energy: -128.598 Base-Backbone interact. energy: -0.796 local terms energy: -134.305975 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -38.993 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: 41 Temperature: 1.200000 Total energy: -362.197575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.197575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.352146 (E_RNA) where: Base-Base interactions energy: -240.888 where: short stacking energy: -114.161 Base-Backbone interact. energy: -0.178 local terms energy: -121.286012 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -380.674991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.674991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.978824 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -116.718 Base-Backbone interact. energy: 0.318 local terms energy: -120.189704 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -32.341 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -363.981780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.981780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.559072 (E_RNA) where: Base-Base interactions energy: -248.226 where: short stacking energy: -120.149 Base-Backbone interact. energy: -0.239 local terms energy: -116.094235 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -347.314878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.314878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.144669 (E_RNA) where: Base-Base interactions energy: -233.948 where: short stacking energy: -113.838 Base-Backbone interact. energy: -0.329 local terms energy: -113.867760 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -481.301284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.301284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.616394 (E_RNA) where: Base-Base interactions energy: -341.787 where: short stacking energy: -146.216 Base-Backbone interact. energy: -0.204 local terms energy: -139.624527 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -38.034 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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -464.228938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.228938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.513285 (E_RNA) where: Base-Base interactions energy: -325.724 where: short stacking energy: -134.811 Base-Backbone interact. energy: -0.407 local terms energy: -140.381839 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -449.896077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.896077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.033045 (E_RNA) where: Base-Base interactions energy: -312.671 where: short stacking energy: -138.178 Base-Backbone interact. energy: -0.007 local terms energy: -137.354417 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -442.326945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.326945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.457577 (E_RNA) where: Base-Base interactions energy: -288.144 where: short stacking energy: -125.547 Base-Backbone interact. energy: -0.112 local terms energy: -154.201478 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -436.248305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.248305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.514296 (E_RNA) where: Base-Base interactions energy: -302.167 where: short stacking energy: -133.519 Base-Backbone interact. energy: -0.160 local terms energy: -134.187447 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -37.213 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -433.003647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.003647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.094408 (E_RNA) where: Base-Base interactions energy: -294.473 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.109 local terms energy: -138.512335 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -42.227 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -394.919108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.919108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.308397 (E_RNA) where: Base-Base interactions energy: -267.199 where: short stacking energy: -121.225 Base-Backbone interact. energy: -0.090 local terms energy: -128.019524 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -364.377503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.377503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.691294 (E_RNA) where: Base-Base interactions energy: -244.603 where: short stacking energy: -109.254 Base-Backbone interact. energy: -0.253 local terms energy: -121.835342 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -31.536 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -348.322168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.322168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.694380 (E_RNA) where: Base-Base interactions energy: -234.310 where: short stacking energy: -98.438 Base-Backbone interact. energy: 0.737 local terms energy: -115.121543 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -358.995956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.995956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.411352 (E_RNA) where: Base-Base interactions energy: -239.099 where: short stacking energy: -106.210 Base-Backbone interact. energy: -0.045 local terms energy: -120.267764 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -482.890581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.890581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.002293 (E_RNA) where: Base-Base interactions energy: -344.679 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.149 local terms energy: -138.174921 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -38.120 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: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -458.226876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.226876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.336752 (E_RNA) where: Base-Base interactions energy: -319.900 where: short stacking energy: -140.928 Base-Backbone interact. energy: -0.515 local terms energy: -137.922367 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -38.389 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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -445.509547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.509547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.836071 (E_RNA) where: Base-Base interactions energy: -309.454 where: short stacking energy: -126.921 Base-Backbone interact. energy: -0.132 local terms energy: -136.249895 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -39.084 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: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -452.079375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.079375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.162300 (E_RNA) where: Base-Base interactions energy: -310.975 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.012 local terms energy: -141.175084 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -437.231833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.231833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.553554 (E_RNA) where: Base-Base interactions energy: -294.591 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.423 local terms energy: -142.538927 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -44.503 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: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -423.627156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.627156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.773115 (E_RNA) where: Base-Base interactions energy: -285.327 where: short stacking energy: -143.721 Base-Backbone interact. energy: -1.193 local terms energy: -137.252630 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -44.600 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: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -419.536424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.536424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.909660 (E_RNA) where: Base-Base interactions energy: -286.555 where: short stacking energy: -124.804 Base-Backbone interact. energy: -0.089 local terms energy: -133.266451 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -37.960 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -361.866700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.866700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.810115 (E_RNA) where: Base-Base interactions energy: -239.911 where: short stacking energy: -112.815 Base-Backbone interact. energy: -0.385 local terms energy: -123.514006 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -364.160800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.160800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.796847 (E_RNA) where: Base-Base interactions energy: -240.215 where: short stacking energy: -106.881 Base-Backbone interact. energy: 0.024 local terms energy: -124.605172 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -347.918562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.918562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.199284 (E_RNA) where: Base-Base interactions energy: -237.113 where: short stacking energy: -101.768 Base-Backbone interact. energy: 4.710 local terms energy: -117.796250 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -27.791 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: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -462.769625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.769625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.973159 (E_RNA) where: Base-Base interactions energy: -319.522 where: short stacking energy: -131.220 Base-Backbone interact. energy: -0.041 local terms energy: -143.410850 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -37.625 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -476.868046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.868046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.088950 (E_RNA) where: Base-Base interactions energy: -336.718 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.290 local terms energy: -140.080413 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -452.009679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.009679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.055241 (E_RNA) where: Base-Base interactions energy: -318.054 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.006 local terms energy: -134.994601 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -446.492891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.492891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.582462 (E_RNA) where: Base-Base interactions energy: -304.153 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.453 local terms energy: -141.976519 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -45.268 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -426.513127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.513127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.936284 (E_RNA) where: Base-Base interactions energy: -288.014 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.659 local terms energy: -138.262888 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -423.524944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.524944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.629715 (E_RNA) where: Base-Base interactions energy: -286.476 where: short stacking energy: -121.171 Base-Backbone interact. energy: 1.571 local terms energy: -138.724507 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -428.404232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.404232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.723123 (E_RNA) where: Base-Base interactions energy: -291.618 where: short stacking energy: -130.996 Base-Backbone interact. energy: -1.989 local terms energy: -135.116328 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -38.290 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -375.495462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.495462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.858111 (E_RNA) where: Base-Base interactions energy: -248.712 where: short stacking energy: -123.809 Base-Backbone interact. energy: -0.354 local terms energy: -126.792654 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -42.659 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: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -404.859113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.859113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.181956 (E_RNA) where: Base-Base interactions energy: -281.378 where: short stacking energy: -128.253 Base-Backbone interact. energy: -0.363 local terms energy: -123.440601 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -41.229 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: 44 Temperature: 1.350000 Total energy: -355.058973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.058973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.276613 (E_RNA) where: Base-Base interactions energy: -235.216 where: short stacking energy: -93.672 Base-Backbone interact. energy: -0.896 local terms energy: -119.164168 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -465.867096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.867096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.499452 (E_RNA) where: Base-Base interactions energy: -307.011 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.588 local terms energy: -158.900996 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -45.564 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -473.387936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.387936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.628137 (E_RNA) where: Base-Base interactions energy: -335.043 where: short stacking energy: -138.253 Base-Backbone interact. energy: -0.395 local terms energy: -138.189763 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -39.902 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: 45 Temperature: 1.000000 Total energy: -443.570863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.570863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.321164 (E_RNA) where: Base-Base interactions energy: -302.179 where: short stacking energy: -136.718 Base-Backbone interact. energy: -0.209 local terms energy: -142.932929 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -448.329541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.329541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.413863 (E_RNA) where: Base-Base interactions energy: -301.587 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.047 local terms energy: -146.780458 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -41.525 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -438.806218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.806218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.971405 (E_RNA) where: Base-Base interactions energy: -288.641 where: short stacking energy: -132.789 Base-Backbone interact. energy: -0.017 local terms energy: -150.314267 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -432.997728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.997728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.182465 (E_RNA) where: Base-Base interactions energy: -305.349 where: short stacking energy: -127.268 Base-Backbone interact. energy: -0.211 local terms energy: -127.622439 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -396.941640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.941640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.040679 (E_RNA) where: Base-Base interactions energy: -268.225 where: short stacking energy: -111.850 Base-Backbone interact. energy: -0.811 local terms energy: -128.004651 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -31.902 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -398.384561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.384561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.615334 (E_RNA) where: Base-Base interactions energy: -275.398 where: short stacking energy: -129.507 Base-Backbone interact. energy: -0.011 local terms energy: -123.205762 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -39.551 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -355.066425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.066425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.693640 (E_RNA) where: Base-Base interactions energy: -248.759 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.590 local terms energy: -106.344343 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -385.736700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.736700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.821219 (E_RNA) where: Base-Base interactions energy: -263.607 where: short stacking energy: -109.338 Base-Backbone interact. energy: -1.040 local terms energy: -121.173793 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -473.417903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.417903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.432376 (E_RNA) where: Base-Base interactions energy: -308.331 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.247 local terms energy: -164.854510 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -44.723 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -469.889601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.889601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.967400 (E_RNA) where: Base-Base interactions energy: -331.413 where: short stacking energy: -135.500 Base-Backbone interact. energy: -0.422 local terms energy: -138.132711 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -446.659400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.659400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.713119 (E_RNA) where: Base-Base interactions energy: -303.665 where: short stacking energy: -143.007 Base-Backbone interact. energy: -0.136 local terms energy: -142.912924 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -42.515 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: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -435.427949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.427949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.668814 (E_RNA) where: Base-Base interactions energy: -293.817 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.107 local terms energy: -141.744498 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -43.561 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: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -435.533085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.533085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.035941 (E_RNA) where: Base-Base interactions energy: -310.067 where: short stacking energy: -136.484 Base-Backbone interact. energy: -0.162 local terms energy: -125.807648 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -429.796806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.796806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.957887 (E_RNA) where: Base-Base interactions energy: -293.042 where: short stacking energy: -140.209 Base-Backbone interact. energy: -0.019 local terms energy: -136.896845 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -382.136231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.136231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.552609 (E_RNA) where: Base-Base interactions energy: -255.436 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.015 local terms energy: -127.102095 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -34.072 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: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -399.710701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.710701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.731747 (E_RNA) where: Base-Base interactions energy: -267.203 where: short stacking energy: -116.918 Base-Backbone interact. energy: -0.430 local terms energy: -133.099062 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -352.384919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.384919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.780899 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -107.336 Base-Backbone interact. energy: -0.859 local terms energy: -126.059092 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -362.312960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.312960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.258803 (E_RNA) where: Base-Base interactions energy: -241.212 where: short stacking energy: -120.145 Base-Backbone interact. energy: -1.320 local terms energy: -120.726931 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -472.357520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.357520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.546587 (E_RNA) where: Base-Base interactions energy: -317.892 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.039 local terms energy: -154.616452 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -452.245086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.245086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.304361 (E_RNA) where: Base-Base interactions energy: -305.525 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.883 local terms energy: -145.896631 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -43.468 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -462.534052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.534052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.835641 (E_RNA) where: Base-Base interactions energy: -329.977 where: short stacking energy: -142.253 Base-Backbone interact. energy: -0.137 local terms energy: -132.722234 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -37.805 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -449.703631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.703631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.988152 (E_RNA) where: Base-Base interactions energy: -306.364 where: short stacking energy: -132.108 Base-Backbone interact. energy: -0.855 local terms energy: -142.769129 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -37.268 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: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -427.693729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.693729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.009261 (E_RNA) where: Base-Base interactions energy: -299.046 where: short stacking energy: -123.887 Base-Backbone interact. energy: -0.157 local terms energy: -128.806101 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -32.020 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -434.639219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.639219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.023260 (E_RNA) where: Base-Base interactions energy: -302.585 where: short stacking energy: -145.055 Base-Backbone interact. energy: -1.153 local terms energy: -131.285069 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -384.568757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.568757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.869812 (E_RNA) where: Base-Base interactions energy: -255.722 where: short stacking energy: -129.645 Base-Backbone interact. energy: -0.081 local terms energy: -129.067395 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -34.940 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: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -371.977865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.977865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.045147 (E_RNA) where: Base-Base interactions energy: -260.942 where: short stacking energy: -109.817 Base-Backbone interact. energy: 0.389 local terms energy: -111.492793 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -345.584611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.584611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.610572 (E_RNA) where: Base-Base interactions energy: -227.291 where: short stacking energy: -103.907 Base-Backbone interact. energy: -1.236 local terms energy: -117.083582 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -26.428 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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -347.900495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.900495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.407909 (E_RNA) where: Base-Base interactions energy: -236.893 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.313 local terms energy: -111.201860 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -475.899569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.899569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.952089 (E_RNA) where: Base-Base interactions energy: -315.284 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.461 local terms energy: -160.207659 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -466.248336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.248336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.426277 (E_RNA) where: Base-Base interactions energy: -309.429 where: short stacking energy: -148.555 Base-Backbone interact. energy: 0.848 local terms energy: -157.845174 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -465.435222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.435222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.666400 (E_RNA) where: Base-Base interactions energy: -330.981 where: short stacking energy: -129.976 Base-Backbone interact. energy: -0.131 local terms energy: -134.553740 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -455.941408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.941408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.118152 (E_RNA) where: Base-Base interactions energy: -330.210 where: short stacking energy: -132.831 Base-Backbone interact. energy: -0.170 local terms energy: -125.738572 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -36.105 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: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -416.257055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.257055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.704126 (E_RNA) where: Base-Base interactions energy: -283.992 where: short stacking energy: -124.818 Base-Backbone interact. energy: -0.482 local terms energy: -132.230550 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -34.523 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: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -432.141753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.141753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.327828 (E_RNA) where: Base-Base interactions energy: -296.934 where: short stacking energy: -136.527 Base-Backbone interact. energy: -0.369 local terms energy: -136.024926 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -382.244638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.244638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.963062 (E_RNA) where: Base-Base interactions energy: -251.569 where: short stacking energy: -120.207 Base-Backbone interact. energy: 1.802 local terms energy: -133.196039 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -358.994056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.994056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.774863 (E_RNA) where: Base-Base interactions energy: -238.552 where: short stacking energy: -109.671 Base-Backbone interact. energy: 1.286 local terms energy: -122.508695 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -362.308184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.308184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.963951 (E_RNA) where: Base-Base interactions energy: -238.126 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.468 local terms energy: -124.369678 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -357.764893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.764893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.857332 (E_RNA) where: Base-Base interactions energy: -237.376 where: short stacking energy: -98.713 Base-Backbone interact. energy: -0.461 local terms energy: -120.020187 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -469.644142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.644142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.911351 (E_RNA) where: Base-Base interactions energy: -316.891 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.633 local terms energy: -152.387302 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -470.005931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.005931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.095892 (E_RNA) where: Base-Base interactions energy: -322.271 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.002 local terms energy: -147.822737 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -47.402 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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -462.788492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.788492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.082875 (E_RNA) where: Base-Base interactions energy: -321.631 where: short stacking energy: -138.591 Base-Backbone interact. energy: -0.795 local terms energy: -140.656729 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -38.490 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -453.543333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.543333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.695520 (E_RNA) where: Base-Base interactions energy: -323.844 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.224 local terms energy: -129.627618 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -402.975204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.975204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.236601 (E_RNA) where: Base-Base interactions energy: -275.329 where: short stacking energy: -114.257 Base-Backbone interact. energy: -0.482 local terms energy: -127.425769 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -33.403 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -429.713955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.713955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.143309 (E_RNA) where: Base-Base interactions energy: -294.849 where: short stacking energy: -132.304 Base-Backbone interact. energy: -0.001 local terms energy: -136.293038 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -381.191372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.191372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.237053 (E_RNA) where: Base-Base interactions energy: -250.074 where: short stacking energy: -114.081 Base-Backbone interact. energy: -0.055 local terms energy: -131.107644 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -32.113 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: 49 Temperature: 1.250000 Total energy: -377.025165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.025165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.791747 (E_RNA) where: Base-Base interactions energy: -251.021 where: short stacking energy: -105.265 Base-Backbone interact. energy: 0.088 local terms energy: -126.858608 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -342.738761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.738761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.784729 (E_RNA) where: Base-Base interactions energy: -227.168 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.307 local terms energy: -115.310249 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -376.323868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.323868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.322010 (E_RNA) where: Base-Base interactions energy: -263.147 where: short stacking energy: -121.342 Base-Backbone interact. energy: -0.030 local terms energy: -114.145224 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -471.779808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.779808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.860185 (E_RNA) where: Base-Base interactions energy: -320.485 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.221 local terms energy: -151.154381 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -461.137152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.137152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.193767 (E_RNA) where: Base-Base interactions energy: -314.554 where: short stacking energy: -145.657 Base-Backbone interact. energy: -0.012 local terms energy: -146.627563 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -42.574 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -468.148197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.148197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.461256 (E_RNA) where: Base-Base interactions energy: -334.197 where: short stacking energy: -134.874 Base-Backbone interact. energy: -0.281 local terms energy: -133.982954 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -36.440 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: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -435.950206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.950206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.076242 (E_RNA) where: Base-Base interactions energy: -287.754 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.798 local terms energy: -147.523817 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -46.761 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: 50 Temperature: 1.100000 Total energy: -436.525391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.525391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.810996 (E_RNA) where: Base-Base interactions energy: -288.262 where: short stacking energy: -140.071 Base-Backbone interact. energy: -1.098 local terms energy: -147.451288 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -44.614 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: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -397.473844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.473844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.568961 (E_RNA) where: Base-Base interactions energy: -264.267 where: short stacking energy: -113.979 Base-Backbone interact. energy: 0.215 local terms energy: -133.516824 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -35.754 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -391.658428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.658428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.010032 (E_RNA) where: Base-Base interactions energy: -258.855 where: short stacking energy: -133.902 Base-Backbone interact. energy: 2.140 local terms energy: -135.294847 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -37.510 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -369.986298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.986298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.060050 (E_RNA) where: Base-Base interactions energy: -248.799 where: short stacking energy: -121.021 Base-Backbone interact. energy: -1.109 local terms energy: -120.152058 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -345.521017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.521017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.250956 (E_RNA) where: Base-Base interactions energy: -224.612 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.056 local terms energy: -121.583444 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -344.055241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.055241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.565713 (E_RNA) where: Base-Base interactions energy: -227.534 where: short stacking energy: -95.700 Base-Backbone interact. energy: -0.083 local terms energy: -116.948604 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -26.168 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: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -473.759801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.759801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.889400 (E_RNA) where: Base-Base interactions energy: -316.408 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.002 local terms energy: -157.479472 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -44.716 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -468.130218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.130218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.595271 (E_RNA) where: Base-Base interactions energy: -334.669 where: short stacking energy: -138.989 Base-Backbone interact. energy: 3.101 local terms energy: -137.026885 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -437.018189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.018189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.330350 (E_RNA) where: Base-Base interactions energy: -306.271 where: short stacking energy: -141.222 Base-Backbone interact. energy: -0.092 local terms energy: -130.967146 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -39.964 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -446.037958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.037958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.625837 (E_RNA) where: Base-Base interactions energy: -305.947 where: short stacking energy: -143.885 Base-Backbone interact. energy: -0.067 local terms energy: -141.611627 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -436.740914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.740914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.850117 (E_RNA) where: Base-Base interactions energy: -300.018 where: short stacking energy: -128.324 Base-Backbone interact. energy: 0.756 local terms energy: -137.588371 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -396.370047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.370047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.579644 (E_RNA) where: Base-Base interactions energy: -266.011 where: short stacking energy: -128.291 Base-Backbone interact. energy: 0.173 local terms energy: -130.742151 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -413.534823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.534823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.056251 (E_RNA) where: Base-Base interactions energy: -285.015 where: short stacking energy: -127.152 Base-Backbone interact. energy: 0.490 local terms energy: -129.530822 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -360.786260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.786260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.643922 (E_RNA) where: Base-Base interactions energy: -238.205 where: short stacking energy: -103.908 Base-Backbone interact. energy: -0.192 local terms energy: -123.246794 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -407.712318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.712318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.961091 (E_RNA) where: Base-Base interactions energy: -283.969 where: short stacking energy: -113.607 Base-Backbone interact. energy: -0.363 local terms energy: -123.628629 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -346.325759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.325759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.096690 (E_RNA) where: Base-Base interactions energy: -236.429 where: short stacking energy: -103.898 Base-Backbone interact. energy: 0.122 local terms energy: -110.789285 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -26.364 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: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -467.298214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.298214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.583151 (E_RNA) where: Base-Base interactions energy: -329.016 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.763 local terms energy: -137.804571 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -459.997712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.997712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.710909 (E_RNA) where: Base-Base interactions energy: -318.040 where: short stacking energy: -147.697 Base-Backbone interact. energy: 1.269 local terms energy: -144.939910 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -40.030 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: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -436.345233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.345233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.708639 (E_RNA) where: Base-Base interactions energy: -291.891 where: short stacking energy: -134.262 Base-Backbone interact. energy: -0.008 local terms energy: -144.808940 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -453.823211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.823211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.000284 (E_RNA) where: Base-Base interactions energy: -314.300 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.336 local terms energy: -139.364256 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -39.727 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: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -422.607923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.607923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.731384 (E_RNA) where: Base-Base interactions energy: -279.581 where: short stacking energy: -126.264 Base-Backbone interact. energy: -0.157 local terms energy: -142.992918 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -40.113 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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -390.343092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.343092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.955547 (E_RNA) where: Base-Base interactions energy: -272.064 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.271 local terms energy: -119.620967 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 1.612 (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: 52 Temperature: 1.200000 Total energy: -376.475296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.475296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.827167 (E_RNA) where: Base-Base interactions energy: -254.889 where: short stacking energy: -116.279 Base-Backbone interact. energy: -0.113 local terms energy: -122.824547 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -428.923083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.923083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.630281 (E_RNA) where: Base-Base interactions energy: -301.262 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.463 local terms energy: -127.905512 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -372.269586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.269586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.396356 (E_RNA) where: Base-Base interactions energy: -244.720 where: short stacking energy: -106.937 Base-Backbone interact. energy: -0.059 local terms energy: -127.616745 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -34.315 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: 52 Temperature: 1.350000 Total energy: -367.611402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.611402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.097942 (E_RNA) where: Base-Base interactions energy: -243.237 where: short stacking energy: -120.087 Base-Backbone interact. energy: -0.017 local terms energy: -124.843986 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -31.944 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: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -469.536331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.536331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.673621 (E_RNA) where: Base-Base interactions energy: -335.074 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.610 local terms energy: -133.989492 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -37.841 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -470.471383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.471383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.487782 (E_RNA) where: Base-Base interactions energy: -318.689 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.001 local terms energy: -153.797236 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -445.352111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.352111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.859425 (E_RNA) where: Base-Base interactions energy: -294.799 where: short stacking energy: -131.412 Base-Backbone interact. energy: -0.205 local terms energy: -150.855528 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -455.293840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.293840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.501291 (E_RNA) where: Base-Base interactions energy: -311.455 where: short stacking energy: -138.199 Base-Backbone interact. energy: 0.422 local terms energy: -144.468903 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -431.139395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.139395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.301407 (E_RNA) where: Base-Base interactions energy: -289.202 where: short stacking energy: -132.064 Base-Backbone interact. energy: -0.586 local terms energy: -141.513377 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -393.481987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.481987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.538176 (E_RNA) where: Base-Base interactions energy: -264.537 where: short stacking energy: -123.275 Base-Backbone interact. energy: -0.279 local terms energy: -128.722149 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -31.374 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: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -388.905018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.905018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.251797 (E_RNA) where: Base-Base interactions energy: -253.686 where: short stacking energy: -118.763 Base-Backbone interact. energy: -0.213 local terms energy: -135.352223 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -30.346 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -374.235274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.235274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.293933 (E_RNA) where: Base-Base interactions energy: -253.717 where: short stacking energy: -109.913 Base-Backbone interact. energy: 0.607 local terms energy: -121.183836 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -369.707138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.707138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.531776 (E_RNA) where: Base-Base interactions energy: -251.304 where: short stacking energy: -106.895 Base-Backbone interact. energy: 1.869 local terms energy: -121.096397 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -364.702376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.702376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.873266 (E_RNA) where: Base-Base interactions energy: -251.736 where: short stacking energy: -115.652 Base-Backbone interact. energy: -0.500 local terms energy: -113.636619 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -472.299264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.299264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.230901 (E_RNA) where: Base-Base interactions energy: -326.380 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.089 local terms energy: -147.762082 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -469.072231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.072231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.300392 (E_RNA) where: Base-Base interactions energy: -328.181 where: short stacking energy: -134.944 Base-Backbone interact. energy: -0.880 local terms energy: -140.239572 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -459.932776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.932776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.955143 (E_RNA) where: Base-Base interactions energy: -315.798 where: short stacking energy: -137.119 Base-Backbone interact. energy: -0.208 local terms energy: -143.949520 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -40.906 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -452.360795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.360795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.239849 (E_RNA) where: Base-Base interactions energy: -305.723 where: short stacking energy: -137.109 Base-Backbone interact. energy: -0.506 local terms energy: -148.010763 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -429.987707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.987707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.298313 (E_RNA) where: Base-Base interactions energy: -290.751 where: short stacking energy: -125.962 Base-Backbone interact. energy: -0.921 local terms energy: -138.625860 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -373.373253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.373253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.255101 (E_RNA) where: Base-Base interactions energy: -250.288 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.019 local terms energy: -123.948061 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. 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: -376.476728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.476728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.936365 (E_RNA) where: Base-Base interactions energy: -249.678 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.231 local terms energy: -127.027548 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -362.985761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.985761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.592914 (E_RNA) where: Base-Base interactions energy: -239.215 where: short stacking energy: -106.217 Base-Backbone interact. energy: -0.073 local terms energy: -124.305168 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -38.815 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: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -362.610702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.610702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.650539 (E_RNA) where: Base-Base interactions energy: -246.613 where: short stacking energy: -118.004 Base-Backbone interact. energy: -0.510 local terms energy: -115.527029 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -360.220090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.220090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.600249 (E_RNA) where: Base-Base interactions energy: -240.694 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.895 local terms energy: -119.011686 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -27.033 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: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -471.750565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.750565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.717015 (E_RNA) where: Base-Base interactions energy: -332.644 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.086 local terms energy: -139.986770 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -46.848 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -473.203071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.203071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.267862 (E_RNA) where: Base-Base interactions energy: -326.986 where: short stacking energy: -142.022 Base-Backbone interact. energy: -0.269 local terms energy: -146.013109 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -461.934991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.934991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.238738 (E_RNA) where: Base-Base interactions energy: -326.422 where: short stacking energy: -145.198 Base-Backbone interact. energy: 0.183 local terms energy: -136.000089 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -40.709 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -445.723874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.723874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.434980 (E_RNA) where: Base-Base interactions energy: -308.000 where: short stacking energy: -131.011 Base-Backbone interact. energy: -0.209 local terms energy: -139.226443 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -437.915892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.915892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.060308 (E_RNA) where: Base-Base interactions energy: -292.622 where: short stacking energy: -139.443 Base-Backbone interact. energy: -0.030 local terms energy: -146.408422 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 1.144 (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: 55 Temperature: 1.150000 Total energy: -378.327148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.327148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.889327 (E_RNA) where: Base-Base interactions energy: -251.081 where: short stacking energy: -117.458 Base-Backbone interact. energy: -0.622 local terms energy: -127.186329 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -30.679 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: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -373.083367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.083367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.401107 (E_RNA) where: Base-Base interactions energy: -247.245 where: short stacking energy: -118.054 Base-Backbone interact. energy: -1.114 local terms energy: -125.042067 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -32.357 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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -370.809063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.809063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.890542 (E_RNA) where: Base-Base interactions energy: -247.778 where: short stacking energy: -111.146 Base-Backbone interact. energy: -0.020 local terms energy: -123.092469 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -33.743 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: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -359.289827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.289827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.307082 (E_RNA) where: Base-Base interactions energy: -231.641 where: short stacking energy: -111.621 Base-Backbone interact. energy: -0.417 local terms energy: -128.248659 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -369.571086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.571086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.974215 (E_RNA) where: Base-Base interactions energy: -249.719 where: short stacking energy: -111.736 Base-Backbone interact. energy: 2.210 local terms energy: -122.464433 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -481.513867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.513867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.593685 (E_RNA) where: Base-Base interactions energy: -338.305 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.557 local terms energy: -142.732303 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -464.478277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.478277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.033563 (E_RNA) where: Base-Base interactions energy: -311.197 where: short stacking energy: -145.067 Base-Backbone interact. energy: -0.233 local terms energy: -153.603771 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -444.307232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.307232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.457024 (E_RNA) where: Base-Base interactions energy: -308.785 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.312 local terms energy: -137.360130 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -448.145562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.145562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.448651 (E_RNA) where: Base-Base interactions energy: -307.058 where: short stacking energy: -132.959 Base-Backbone interact. energy: -1.290 local terms energy: -140.101287 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -41.201 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: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -434.398150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.398150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.082127 (E_RNA) where: Base-Base interactions energy: -289.590 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.104 local terms energy: -146.388350 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 1.684 (S_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: 56 Temperature: 1.150000 Total energy: -395.455552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.455552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.525032 (E_RNA) where: Base-Base interactions energy: -260.605 where: short stacking energy: -120.693 Base-Backbone interact. energy: -0.556 local terms energy: -135.364459 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -370.581333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.581333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.964492 (E_RNA) where: Base-Base interactions energy: -246.641 where: short stacking energy: -103.066 Base-Backbone interact. energy: -0.067 local terms energy: -124.256914 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -33.874 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -374.196687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.196687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.607435 (E_RNA) where: Base-Base interactions energy: -254.878 where: short stacking energy: -119.844 Base-Backbone interact. energy: -0.384 local terms energy: -120.346078 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -367.689584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.689584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.002144 (E_RNA) where: Base-Base interactions energy: -256.076 where: short stacking energy: -109.061 Base-Backbone interact. energy: 0.383 local terms energy: -112.309895 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -347.382680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.382680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.474972 (E_RNA) where: Base-Base interactions energy: -234.773 where: short stacking energy: -111.613 Base-Backbone interact. energy: 2.851 local terms energy: -116.552858 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -478.710217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.710217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.837077 (E_RNA) where: Base-Base interactions energy: -332.363 where: short stacking energy: -143.189 Base-Backbone interact. energy: 0.259 local terms energy: -146.733418 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -38.454 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -460.800543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.800543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.123097 (E_RNA) where: Base-Base interactions energy: -313.087 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.119 local terms energy: -149.917436 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -446.238201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.238201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.352973 (E_RNA) where: Base-Base interactions energy: -296.022 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.971 local terms energy: -149.359863 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -452.171317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.171317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.255433 (E_RNA) where: Base-Base interactions energy: -311.187 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.949 local terms energy: -140.119341 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -40.201 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: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -431.397083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.397083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.537047 (E_RNA) where: Base-Base interactions energy: -292.010 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.157 local terms energy: -140.369806 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -44.713 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -389.230850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.230850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.894578 (E_RNA) where: Base-Base interactions energy: -263.752 where: short stacking energy: -117.401 Base-Backbone interact. energy: -0.544 local terms energy: -126.598056 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -386.975210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.975210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.131595 (E_RNA) where: Base-Base interactions energy: -255.074 where: short stacking energy: -129.358 Base-Backbone interact. energy: -0.388 local terms energy: -131.668736 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -370.006388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.006388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.124433 (E_RNA) where: Base-Base interactions energy: -237.474 where: short stacking energy: -111.270 Base-Backbone interact. energy: -0.352 local terms energy: -133.297845 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 1.118 (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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -358.086071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.086071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.355024 (E_RNA) where: Base-Base interactions energy: -238.203 where: short stacking energy: -103.532 Base-Backbone interact. energy: -0.318 local terms energy: -119.834362 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -27.414 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: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -365.071189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.071189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.529183 (E_RNA) where: Base-Base interactions energy: -240.424 where: short stacking energy: -120.886 Base-Backbone interact. energy: -0.017 local terms energy: -125.088101 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -40.310 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: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -460.704712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.704712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.103800 (E_RNA) where: Base-Base interactions energy: -326.924 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.868 local terms energy: -135.311579 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -35.714 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -470.006224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.006224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.284837 (E_RNA) where: Base-Base interactions energy: -329.162 where: short stacking energy: -136.695 Base-Backbone interact. energy: -0.436 local terms energy: -140.686489 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -36.811 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: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -451.736404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.736404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.010806 (E_RNA) where: Base-Base interactions energy: -314.801 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.348 local terms energy: -136.861665 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -436.741658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.741658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.927020 (E_RNA) where: Base-Base interactions energy: -298.541 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.009 local terms energy: -138.376782 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -446.461188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.461188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.819795 (E_RNA) where: Base-Base interactions energy: -304.505 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.655 local terms energy: -141.659750 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.359 (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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -382.670352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.670352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.091322 (E_RNA) where: Base-Base interactions energy: -256.983 where: short stacking energy: -125.464 Base-Backbone interact. energy: -0.448 local terms energy: -125.659948 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -31.718 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -361.518580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.518580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.029135 (E_RNA) where: Base-Base interactions energy: -241.743 where: short stacking energy: -106.583 Base-Backbone interact. energy: -0.516 local terms energy: -119.769987 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -369.351098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.351098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.540922 (E_RNA) where: Base-Base interactions energy: -240.801 where: short stacking energy: -106.291 Base-Backbone interact. energy: 4.605 local terms energy: -133.345259 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -34.956 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: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -386.246191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.246191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.775013 (E_RNA) where: Base-Base interactions energy: -276.444 where: short stacking energy: -118.418 Base-Backbone interact. energy: -1.171 local terms energy: -110.159847 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -36.540 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: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -351.870874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.870874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.169065 (E_RNA) where: Base-Base interactions energy: -244.391 where: short stacking energy: -110.416 Base-Backbone interact. energy: 1.631 local terms energy: -109.409294 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -469.132015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.132015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.309730 (E_RNA) where: Base-Base interactions energy: -326.032 where: short stacking energy: -132.949 Base-Backbone interact. energy: 1.628 local terms energy: -145.906065 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 1.178 (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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -468.855576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.855576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.003148 (E_RNA) where: Base-Base interactions energy: -323.412 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.128 local terms energy: -145.462892 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -471.705512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.705512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.887610 (E_RNA) where: Base-Base interactions energy: -331.364 where: short stacking energy: -139.430 Base-Backbone interact. energy: -0.344 local terms energy: -140.179985 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -434.684241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.684241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.379530 (E_RNA) where: Base-Base interactions energy: -293.655 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.066 local terms energy: -143.658415 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -446.697610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.697610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.907464 (E_RNA) where: Base-Base interactions energy: -303.454 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.442 local terms energy: -143.010658 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -401.708627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.708627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.996335 (E_RNA) where: Base-Base interactions energy: -268.568 where: short stacking energy: -132.428 Base-Backbone interact. energy: 0.980 local terms energy: -134.408033 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -38.734 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: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -375.951790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.951790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.290105 (E_RNA) where: Base-Base interactions energy: -252.924 where: short stacking energy: -126.932 Base-Backbone interact. energy: -0.091 local terms energy: -123.275245 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -35.325 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: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -381.484501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.484501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.669887 (E_RNA) where: Base-Base interactions energy: -244.585 where: short stacking energy: -123.775 Base-Backbone interact. energy: -0.385 local terms energy: -136.699787 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -36.200 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: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -376.509111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.509111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.849974 (E_RNA) where: Base-Base interactions energy: -270.198 where: short stacking energy: -131.772 Base-Backbone interact. energy: -0.019 local terms energy: -108.632190 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -10.903 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -317.338001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.338001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.280994 (E_RNA) where: Base-Base interactions energy: -205.144 where: short stacking energy: -90.356 Base-Backbone interact. energy: 3.520 local terms energy: -117.657597 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -478.291965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.291965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.306095 (E_RNA) where: Base-Base interactions energy: -338.063 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.246 local terms energy: -139.997131 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -40.718 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: 60 Temperature: 0.950000 Total energy: -460.765830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.765830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.497053 (E_RNA) where: Base-Base interactions energy: -312.843 where: short stacking energy: -133.370 Base-Backbone interact. energy: -0.826 local terms energy: -148.828404 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -467.235174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.235174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.317332 (E_RNA) where: Base-Base interactions energy: -327.983 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.340 local terms energy: -138.994784 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -441.084748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.084748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.216988 (E_RNA) where: Base-Base interactions energy: -300.716 where: short stacking energy: -121.409 Base-Backbone interact. energy: -0.024 local terms energy: -141.477351 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -429.434875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.434875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.486614 (E_RNA) where: Base-Base interactions energy: -303.183 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.792 local terms energy: -125.512402 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -392.713919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.713919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.298662 (E_RNA) where: Base-Base interactions energy: -267.444 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.789 local terms energy: -125.065924 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -404.330351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.330351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.531963 (E_RNA) where: Base-Base interactions energy: -277.861 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.017 local terms energy: -126.653654 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -400.432640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.432640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.903678 (E_RNA) where: Base-Base interactions energy: -267.055 where: short stacking energy: -122.439 Base-Backbone interact. energy: -0.585 local terms energy: -133.263541 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -366.610588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.610588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.017958 (E_RNA) where: Base-Base interactions energy: -255.319 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.087 local terms energy: -111.612355 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -35.750 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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -339.117416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.117416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.492331 (E_RNA) where: Base-Base interactions energy: -232.076 where: short stacking energy: -98.406 Base-Backbone interact. energy: 1.165 local terms energy: -109.581601 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -480.458930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.458930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.662091 (E_RNA) where: Base-Base interactions energy: -325.990 where: short stacking energy: -142.411 Base-Backbone interact. energy: -0.900 local terms energy: -153.771716 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -475.983949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.983949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.196571 (E_RNA) where: Base-Base interactions energy: -331.457 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.567 local terms energy: -144.172073 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -39.519 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: 61 Temperature: 1.000000 Total energy: -446.272118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.272118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.140981 (E_RNA) where: Base-Base interactions energy: -307.027 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.033 local terms energy: -141.080327 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -448.564980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.564980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.671777 (E_RNA) where: Base-Base interactions energy: -307.842 where: short stacking energy: -131.657 Base-Backbone interact. energy: -0.069 local terms energy: -141.761045 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 1.107 (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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -436.323954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.323954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.853578 (E_RNA) where: Base-Base interactions energy: -299.914 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.103 local terms energy: -136.836785 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -437.559649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.559649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.693632 (E_RNA) where: Base-Base interactions energy: -298.608 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.648 local terms energy: -138.437378 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -428.796160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.796160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.485550 (E_RNA) where: Base-Base interactions energy: -282.680 where: short stacking energy: -131.749 Base-Backbone interact. energy: -0.132 local terms energy: -146.673364 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -417.377234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.377234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.566798 (E_RNA) where: Base-Base interactions energy: -284.144 where: short stacking energy: -129.713 Base-Backbone interact. energy: 0.704 local terms energy: -134.127234 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -43.713 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: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -331.030349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.030349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.298228 (E_RNA) where: Base-Base interactions energy: -228.983 where: short stacking energy: -107.674 Base-Backbone interact. energy: -0.295 local terms energy: -102.020355 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -26.975 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: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -348.420954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.420954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.899367 (E_RNA) where: Base-Base interactions energy: -241.542 where: short stacking energy: -107.930 Base-Backbone interact. energy: -0.605 local terms energy: -106.752581 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -481.101416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.101416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.339746 (E_RNA) where: Base-Base interactions energy: -333.726 where: short stacking energy: -148.524 Base-Backbone interact. energy: 0.231 local terms energy: -147.844772 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -41.652 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -470.018616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.018616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.202068 (E_RNA) where: Base-Base interactions energy: -323.243 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.233 local terms energy: -146.726049 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -38.041 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: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -453.431918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.431918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.500065 (E_RNA) where: Base-Base interactions energy: -303.677 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.626 local terms energy: -149.196999 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -446.882828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.882828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.788649 (E_RNA) where: Base-Base interactions energy: -314.811 where: short stacking energy: -140.630 Base-Backbone interact. energy: -0.224 local terms energy: -133.753897 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -437.335967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.335967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.906150 (E_RNA) where: Base-Base interactions energy: -293.709 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.002 local terms energy: -144.195651 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -427.820226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.820226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.544633 (E_RNA) where: Base-Base interactions energy: -291.396 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.048 local terms energy: -137.100742 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -426.703868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.703868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.114939 (E_RNA) where: Base-Base interactions energy: -281.936 where: short stacking energy: -133.510 Base-Backbone interact. energy: -0.005 local terms energy: -145.174351 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -43.178 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: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -410.973477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.973477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.023122 (E_RNA) where: Base-Base interactions energy: -279.655 where: short stacking energy: -125.515 Base-Backbone interact. energy: 0.529 local terms energy: -131.896609 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -360.978304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.978304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.318721 (E_RNA) where: Base-Base interactions energy: -233.594 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.218 local terms energy: -127.506908 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -29.632 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -350.743610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.743610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.718879 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -104.306 Base-Backbone interact. energy: -0.311 local terms energy: -117.862856 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -476.814841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.814841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.839158 (E_RNA) where: Base-Base interactions energy: -328.735 where: short stacking energy: -142.249 Base-Backbone interact. energy: -0.423 local terms energy: -147.681932 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -40.857 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: 63 Temperature: 0.950000 Total energy: -472.771180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.771180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.838350 (E_RNA) where: Base-Base interactions energy: -330.063 where: short stacking energy: -140.879 Base-Backbone interact. energy: -0.956 local terms energy: -141.819156 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -462.928599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.928599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.199506 (E_RNA) where: Base-Base interactions energy: -313.016 where: short stacking energy: -135.594 Base-Backbone interact. energy: -0.767 local terms energy: -149.417106 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -40.757 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -447.479314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.479314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.773654 (E_RNA) where: Base-Base interactions energy: -300.438 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.201 local terms energy: -147.135523 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -42.137 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: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -442.205672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.205672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.519037 (E_RNA) where: Base-Base interactions energy: -306.576 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.227 local terms energy: -136.716353 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -445.453005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.453005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.532650 (E_RNA) where: Base-Base interactions energy: -303.447 where: short stacking energy: -143.251 Base-Backbone interact. energy: 1.119 local terms energy: -143.204114 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -42.485 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: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -410.855005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.855005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.062299 (E_RNA) where: Base-Base interactions energy: -267.793 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.008 local terms energy: -143.261515 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -374.681872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.681872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.894236 (E_RNA) where: Base-Base interactions energy: -263.597 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.419 local terms energy: -111.878242 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -368.557857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.557857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.634735 (E_RNA) where: Base-Base interactions energy: -248.197 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.110 local terms energy: -120.328232 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -31.084 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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -363.034945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.034945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.733165 (E_RNA) where: Base-Base interactions energy: -260.102 where: short stacking energy: -104.743 Base-Backbone interact. energy: -0.135 local terms energy: -103.495895 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -483.697201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.697201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.761964 (E_RNA) where: Base-Base interactions energy: -329.709 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.531 local terms energy: -153.521859 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -39.553 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: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -472.826482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.826482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.876498 (E_RNA) where: Base-Base interactions energy: -328.782 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.963 local terms energy: -143.131809 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -40.641 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -445.708304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.708304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.963892 (E_RNA) where: Base-Base interactions energy: -301.734 where: short stacking energy: -134.963 Base-Backbone interact. energy: -0.261 local terms energy: -143.969536 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -453.011265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.011265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.712964 (E_RNA) where: Base-Base interactions energy: -307.283 where: short stacking energy: -124.547 Base-Backbone interact. energy: -0.562 local terms energy: -146.867487 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -438.339988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.339988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.970416 (E_RNA) where: Base-Base interactions energy: -294.993 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.202 local terms energy: -144.775281 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -399.339506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.339506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.309799 (E_RNA) where: Base-Base interactions energy: -252.880 where: short stacking energy: -128.774 Base-Backbone interact. energy: -0.221 local terms energy: -147.208540 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.970 (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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -377.046730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.046730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.635662 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -116.492 Base-Backbone interact. energy: -0.261 local terms energy: -117.258595 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -371.569922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.569922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.740440 (E_RNA) where: Base-Base interactions energy: -240.897 where: short stacking energy: -115.868 Base-Backbone interact. energy: -0.050 local terms energy: -130.794114 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -350.334702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.334702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.346367 (E_RNA) where: Base-Base interactions energy: -233.285 where: short stacking energy: -107.218 Base-Backbone interact. energy: -0.156 local terms energy: -116.905261 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -369.921079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.921079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.766958 (E_RNA) where: Base-Base interactions energy: -254.426 where: short stacking energy: -116.733 Base-Backbone interact. energy: -0.122 local terms energy: -117.218941 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -477.252765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.252765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.655619 (E_RNA) where: Base-Base interactions energy: -332.009 where: short stacking energy: -149.525 Base-Backbone interact. energy: 0.195 local terms energy: -145.841077 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -43.306 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -453.088475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.088475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.306592 (E_RNA) where: Base-Base interactions energy: -312.702 where: short stacking energy: -132.058 Base-Backbone interact. energy: 0.022 local terms energy: -140.626661 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -473.948984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.948984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.146486 (E_RNA) where: Base-Base interactions energy: -322.498 where: short stacking energy: -137.948 Base-Backbone interact. energy: 0.936 local terms energy: -152.584318 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -444.512467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.512467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.565016 (E_RNA) where: Base-Base interactions energy: -317.859 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.390 local terms energy: -126.315749 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -33.950 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -442.066339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.066339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.195760 (E_RNA) where: Base-Base interactions energy: -297.015 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.096 local terms energy: -145.084064 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -44.140 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: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -369.103660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.103660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.547693 (E_RNA) where: Base-Base interactions energy: -254.432 where: short stacking energy: -125.198 Base-Backbone interact. energy: -0.006 local terms energy: -115.109791 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -34.121 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -421.264902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.264902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.315057 (E_RNA) where: Base-Base interactions energy: -276.641 where: short stacking energy: -128.935 Base-Backbone interact. energy: 0.459 local terms energy: -145.133237 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -350.488641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.488641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.642355 (E_RNA) where: Base-Base interactions energy: -227.586 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.812 local terms energy: -122.244598 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -32.169 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: 65 Temperature: 1.300000 Total energy: -371.953671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.953671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.287758 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -118.819 Base-Backbone interact. energy: 1.093 local terms energy: -129.111855 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -340.379347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.379347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.344390 (E_RNA) where: Base-Base interactions energy: -215.920 where: short stacking energy: -103.495 Base-Backbone interact. energy: -0.030 local terms energy: -125.394030 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -473.875975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.875975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.029599 (E_RNA) where: Base-Base interactions energy: -328.173 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.466 local terms energy: -145.391137 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -456.740628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.740628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.748930 (E_RNA) where: Base-Base interactions energy: -309.121 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.194 local terms energy: -147.433777 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -446.583200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.583200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.511330 (E_RNA) where: Base-Base interactions energy: -297.818 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.357 local terms energy: -149.336135 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -465.019946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.019946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.187897 (E_RNA) where: Base-Base interactions energy: -328.530 where: short stacking energy: -148.921 Base-Backbone interact. energy: 0.596 local terms energy: -137.254171 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -436.900566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.900566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.280566 (E_RNA) where: Base-Base interactions energy: -293.301 where: short stacking energy: -140.867 Base-Backbone interact. energy: -0.024 local terms energy: -144.955893 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -426.362733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.362733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.705420 (E_RNA) where: Base-Base interactions energy: -288.641 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.690 local terms energy: -137.374471 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -41.922 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: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -423.432320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.432320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.619494 (E_RNA) where: Base-Base interactions energy: -285.487 where: short stacking energy: -126.084 Base-Backbone interact. energy: -0.005 local terms energy: -138.127447 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -41.712 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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -376.831876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.831876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.044042 (E_RNA) where: Base-Base interactions energy: -256.205 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.146 local terms energy: -120.692728 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -354.971750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.971750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.020983 (E_RNA) where: Base-Base interactions energy: -237.386 where: short stacking energy: -107.936 Base-Backbone interact. energy: -0.168 local terms energy: -117.466344 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -348.122139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.122139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.054244 (E_RNA) where: Base-Base interactions energy: -243.503 where: short stacking energy: -115.176 Base-Backbone interact. energy: -0.279 local terms energy: -105.272453 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -473.697276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.697276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.936150 (E_RNA) where: Base-Base interactions energy: -327.787 where: short stacking energy: -137.057 Base-Backbone interact. energy: -0.303 local terms energy: -145.846514 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -459.647416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.647416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.054830 (E_RNA) where: Base-Base interactions energy: -316.479 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.170 local terms energy: -143.405550 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -39.196 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -448.500653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.500653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.915118 (E_RNA) where: Base-Base interactions energy: -309.043 where: short stacking energy: -128.647 Base-Backbone interact. energy: -0.070 local terms energy: -139.802148 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -39.361 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -452.163314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.163314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.633621 (E_RNA) where: Base-Base interactions energy: -316.210 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.429 local terms energy: -135.994368 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -446.642374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.642374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.932566 (E_RNA) where: Base-Base interactions energy: -314.304 where: short stacking energy: -146.328 Base-Backbone interact. energy: -0.579 local terms energy: -134.049154 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -419.992681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.992681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.190111 (E_RNA) where: Base-Base interactions energy: -285.380 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.452 local terms energy: -134.358407 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -39.341 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -415.379260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.379260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.774182 (E_RNA) where: Base-Base interactions energy: -287.203 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.001 local terms energy: -130.570766 where: bonds (distance) C4'-P energy: -9.526 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -374.756650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.756650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.822057 (E_RNA) where: Base-Base interactions energy: -262.902 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.825 local terms energy: -111.095627 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -33.324 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -356.445650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.445650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.076033 (E_RNA) where: Base-Base interactions energy: -240.714 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.117 local terms energy: -116.245300 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -31.207 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -403.021659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.021659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.227485 (E_RNA) where: Base-Base interactions energy: -288.997 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.060 local terms energy: -115.170430 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -481.424168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.424168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.442507 (E_RNA) where: Base-Base interactions energy: -330.792 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.239 local terms energy: -150.411081 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -37.947 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -468.511860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.511860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.619888 (E_RNA) where: Base-Base interactions energy: -336.066 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.623 local terms energy: -131.930870 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -38.876 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -447.579491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.579491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.967040 (E_RNA) where: Base-Base interactions energy: -304.352 where: short stacking energy: -124.491 Base-Backbone interact. energy: -0.204 local terms energy: -144.410787 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -448.300760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.300760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.404311 (E_RNA) where: Base-Base interactions energy: -303.474 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.439 local terms energy: -144.490965 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -440.116850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.116850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.239386 (E_RNA) where: Base-Base interactions energy: -298.215 where: short stacking energy: -132.275 Base-Backbone interact. energy: -0.098 local terms energy: -141.925974 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -408.204350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.204350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.818568 (E_RNA) where: Base-Base interactions energy: -276.846 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.279 local terms energy: -132.693897 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 1.614 (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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -425.275083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.275083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.100307 (E_RNA) where: Base-Base interactions energy: -283.349 where: short stacking energy: -135.464 Base-Backbone interact. energy: -0.001 local terms energy: -142.750429 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -349.110507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.110507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.738506 (E_RNA) where: Base-Base interactions energy: -232.949 where: short stacking energy: -111.211 Base-Backbone interact. energy: -0.744 local terms energy: -116.045519 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -405.455542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.455542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.583738 (E_RNA) where: Base-Base interactions energy: -283.981 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.417 local terms energy: -121.185895 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -45.323 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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -355.481721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.481721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.129973 (E_RNA) where: Base-Base interactions energy: -239.667 where: short stacking energy: -111.933 Base-Backbone interact. energy: -0.401 local terms energy: -117.062063 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -460.552078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.552078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.774078 (E_RNA) where: Base-Base interactions energy: -318.115 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.761 local terms energy: -141.897631 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -460.109924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.109924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.500384 (E_RNA) where: Base-Base interactions energy: -313.156 where: short stacking energy: -141.386 Base-Backbone interact. energy: -0.566 local terms energy: -146.779067 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -41.845 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: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -462.556238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.556238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.640386 (E_RNA) where: Base-Base interactions energy: -316.609 where: short stacking energy: -128.838 Base-Backbone interact. energy: -0.164 local terms energy: -145.867583 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -36.255 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: 69 Temperature: 1.050000 Total energy: -448.861982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.861982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.311841 (E_RNA) where: Base-Base interactions energy: -300.240 where: short stacking energy: -135.402 Base-Backbone interact. energy: -0.699 local terms energy: -149.373631 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -458.924361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.924361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.944945 (E_RNA) where: Base-Base interactions energy: -322.272 where: short stacking energy: -140.684 Base-Backbone interact. energy: -0.048 local terms energy: -136.624897 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -417.160693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.160693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.879024 (E_RNA) where: Base-Base interactions energy: -279.005 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.629 local terms energy: -138.244193 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.718 (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: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -413.627147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.627147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.257509 (E_RNA) where: Base-Base interactions energy: -286.471 where: short stacking energy: -133.643 Base-Backbone interact. energy: -0.580 local terms energy: -128.207293 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -361.729364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.729364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.929034 (E_RNA) where: Base-Base interactions energy: -243.695 where: short stacking energy: -107.088 Base-Backbone interact. energy: 1.074 local terms energy: -120.308006 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 1.200 (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: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -371.493975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.493975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.854716 (E_RNA) where: Base-Base interactions energy: -256.242 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.607 local terms energy: -115.006142 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -358.389065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.389065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.737824 (E_RNA) where: Base-Base interactions energy: -236.180 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.348 local terms energy: -123.209613 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -469.281302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.281302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.454488 (E_RNA) where: Base-Base interactions energy: -319.644 where: short stacking energy: -147.523 Base-Backbone interact. energy: -0.032 local terms energy: -151.778525 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -470.426119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.426119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.914136 (E_RNA) where: Base-Base interactions energy: -326.679 where: short stacking energy: -147.829 Base-Backbone interact. energy: -0.136 local terms energy: -144.099092 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.798 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: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -447.489278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.489278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.776059 (E_RNA) where: Base-Base interactions energy: -306.503 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.276 local terms energy: -140.996812 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -456.966102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.966102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.022578 (E_RNA) where: Base-Base interactions energy: -324.702 where: short stacking energy: -132.962 Base-Backbone interact. energy: -0.550 local terms energy: -131.770700 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -35.155 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: 70 Temperature: 1.100000 Total energy: -443.931439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.931439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.050354 (E_RNA) where: Base-Base interactions energy: -307.342 where: short stacking energy: -128.246 Base-Backbone interact. energy: 1.373 local terms energy: -138.081549 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -39.743 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: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -416.637383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.637383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.766703 (E_RNA) where: Base-Base interactions energy: -297.530 where: short stacking energy: -121.528 Base-Backbone interact. energy: -0.447 local terms energy: -118.790204 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -36.082 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -400.758540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.758540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.896238 (E_RNA) where: Base-Base interactions energy: -285.322 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.475 local terms energy: -115.099403 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -409.480987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.480987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.537407 (E_RNA) where: Base-Base interactions energy: -288.229 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.537 local terms energy: -120.770955 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -33.371 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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -362.122505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.122505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.707978 (E_RNA) where: Base-Base interactions energy: -248.742 where: short stacking energy: -105.308 Base-Backbone interact. energy: -0.206 local terms energy: -115.759937 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -31.789 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: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -360.510552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.510552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.814292 (E_RNA) where: Base-Base interactions energy: -242.594 where: short stacking energy: -125.092 Base-Backbone interact. energy: 0.811 local terms energy: -119.031695 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -465.040205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.040205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.381149 (E_RNA) where: Base-Base interactions energy: -317.123 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.001 local terms energy: -150.257345 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -460.063723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.063723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.180688 (E_RNA) where: Base-Base interactions energy: -317.801 where: short stacking energy: -135.041 Base-Backbone interact. energy: -0.388 local terms energy: -141.991273 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -38.635 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: 71 Temperature: 1.000000 Total energy: -452.849803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.849803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.099957 (E_RNA) where: Base-Base interactions energy: -306.258 where: short stacking energy: -141.166 Base-Backbone interact. energy: -1.008 local terms energy: -145.834279 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -455.973138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.973138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.230652 (E_RNA) where: Base-Base interactions energy: -315.275 where: short stacking energy: -135.644 Base-Backbone interact. energy: -0.826 local terms energy: -140.129831 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -38.688 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -453.471481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.471481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.598851 (E_RNA) where: Base-Base interactions energy: -308.922 where: short stacking energy: -141.941 Base-Backbone interact. energy: -0.462 local terms energy: -144.215446 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -44.370 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: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -404.852376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.852376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.066714 (E_RNA) where: Base-Base interactions energy: -277.648 where: short stacking energy: -128.274 Base-Backbone interact. energy: 0.062 local terms energy: -127.481091 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -41.276 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: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -407.079741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.079741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.461940 (E_RNA) where: Base-Base interactions energy: -284.024 where: short stacking energy: -129.592 Base-Backbone interact. energy: 0.936 local terms energy: -124.374082 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -35.966 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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -421.277870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.277870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.484820 (E_RNA) where: Base-Base interactions energy: -284.509 where: short stacking energy: -135.728 Base-Backbone interact. energy: 0.267 local terms energy: -137.242582 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -384.172191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.172191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.273463 (E_RNA) where: Base-Base interactions energy: -252.967 where: short stacking energy: -119.347 Base-Backbone interact. energy: -0.028 local terms energy: -131.278478 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -35.779 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: 71 Temperature: 1.350000 Total energy: -384.097268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.097268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.289716 (E_RNA) where: Base-Base interactions energy: -257.164 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.195 local terms energy: -126.930379 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -465.043185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.043185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.422765 (E_RNA) where: Base-Base interactions energy: -318.291 where: short stacking energy: -148.685 Base-Backbone interact. energy: 0.769 local terms energy: -149.901081 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -47.325 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -462.967980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.967980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.207021 (E_RNA) where: Base-Base interactions energy: -322.028 where: short stacking energy: -145.294 Base-Backbone interact. energy: -0.594 local terms energy: -140.585879 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -39.914 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -456.632062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.632062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.076124 (E_RNA) where: Base-Base interactions energy: -312.531 where: short stacking energy: -131.582 Base-Backbone interact. energy: -0.393 local terms energy: -144.152340 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -36.256 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: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -432.793034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.793034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.125713 (E_RNA) where: Base-Base interactions energy: -294.253 where: short stacking energy: -137.295 Base-Backbone interact. energy: -0.241 local terms energy: -138.632285 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -453.586260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.586260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.763854 (E_RNA) where: Base-Base interactions energy: -307.561 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.121 local terms energy: -146.081433 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -39.114 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -381.464564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.464564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.582828 (E_RNA) where: Base-Base interactions energy: -252.858 where: short stacking energy: -114.717 Base-Backbone interact. energy: -0.877 local terms energy: -127.848229 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -412.864609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.864609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.257569 (E_RNA) where: Base-Base interactions energy: -280.654 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.900 local terms energy: -131.703655 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -403.183279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.183279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.112979 (E_RNA) where: Base-Base interactions energy: -269.502 where: short stacking energy: -122.680 Base-Backbone interact. energy: -1.057 local terms energy: -133.554110 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -394.695155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.695155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.114992 (E_RNA) where: Base-Base interactions energy: -272.971 where: short stacking energy: -129.408 Base-Backbone interact. energy: -0.344 local terms energy: -121.800327 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -36.555 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -356.537324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.537324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.968235 (E_RNA) where: Base-Base interactions energy: -243.710 where: short stacking energy: -103.391 Base-Backbone interact. energy: -0.161 local terms energy: -113.097100 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -36.033 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -466.133324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.133324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.755678 (E_RNA) where: Base-Base interactions energy: -321.685 where: short stacking energy: -149.448 Base-Backbone interact. energy: -0.009 local terms energy: -146.062266 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -473.337821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.337821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.403672 (E_RNA) where: Base-Base interactions energy: -324.507 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.427 local terms energy: -148.470347 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -41.777 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: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -458.949716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.949716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.030080 (E_RNA) where: Base-Base interactions energy: -320.850 where: short stacking energy: -137.626 Base-Backbone interact. energy: -0.451 local terms energy: -137.728543 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -38.226 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: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -464.129550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.129550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.310173 (E_RNA) where: Base-Base interactions energy: -326.206 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.295 local terms energy: -137.809279 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -420.431849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.431849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.583048 (E_RNA) where: Base-Base interactions energy: -291.683 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.722 local terms energy: -128.178443 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -427.058251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.058251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.067019 (E_RNA) where: Base-Base interactions energy: -289.474 where: short stacking energy: -126.992 Base-Backbone interact. energy: -0.340 local terms energy: -139.252201 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -38.540 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -397.103094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.103094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.635179 (E_RNA) where: Base-Base interactions energy: -268.570 where: short stacking energy: -118.869 Base-Backbone interact. energy: 0.793 local terms energy: -130.858000 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -369.558941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.558941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.738096 (E_RNA) where: Base-Base interactions energy: -245.173 where: short stacking energy: -112.507 Base-Backbone interact. energy: -0.064 local terms energy: -126.500933 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -367.527003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.527003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.559677 (E_RNA) where: Base-Base interactions energy: -240.776 where: short stacking energy: -120.423 Base-Backbone interact. energy: 0.306 local terms energy: -128.089966 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -338.744070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.744070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.446269 (E_RNA) where: Base-Base interactions energy: -226.887 where: short stacking energy: -105.813 Base-Backbone interact. energy: -0.008 local terms energy: -112.551944 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -481.536976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.536976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.702024 (E_RNA) where: Base-Base interactions energy: -335.637 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.722 local terms energy: -145.343489 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -460.441826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.441826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.233380 (E_RNA) where: Base-Base interactions energy: -309.455 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.110 local terms energy: -152.668045 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -45.366 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: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -455.311374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.311374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.407469 (E_RNA) where: Base-Base interactions energy: -312.247 where: short stacking energy: -143.305 Base-Backbone interact. energy: -0.817 local terms energy: -142.343869 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -41.835 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -456.306009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.306009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.422598 (E_RNA) where: Base-Base interactions energy: -314.763 where: short stacking energy: -140.783 Base-Backbone interact. energy: -0.026 local terms energy: -141.633601 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -39.328 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: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -433.000401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.000401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.801605 (E_RNA) where: Base-Base interactions energy: -290.272 where: short stacking energy: -133.163 Base-Backbone interact. energy: 0.623 local terms energy: -145.152468 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -425.463276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.463276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.885776 (E_RNA) where: Base-Base interactions energy: -288.422 where: short stacking energy: -128.341 Base-Backbone interact. energy: 1.832 local terms energy: -139.295774 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -374.593389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.593389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.804881 (E_RNA) where: Base-Base interactions energy: -237.046 where: short stacking energy: -108.072 Base-Backbone interact. energy: 0.275 local terms energy: -139.034136 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 1.211 (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: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -427.674117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.674117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.104188 (E_RNA) where: Base-Base interactions energy: -299.272 where: short stacking energy: -124.679 Base-Backbone interact. energy: -0.210 local terms energy: -128.621844 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -357.851019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.851019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.034197 (E_RNA) where: Base-Base interactions energy: -237.926 where: short stacking energy: -106.093 Base-Backbone interact. energy: -0.231 local terms energy: -119.877410 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -31.836 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: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -363.869626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.869626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.117322 (E_RNA) where: Base-Base interactions energy: -244.440 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.233 local terms energy: -119.444064 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -29.604 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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -481.397782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.397782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.504656 (E_RNA) where: Base-Base interactions energy: -335.858 where: short stacking energy: -140.965 Base-Backbone interact. energy: -0.575 local terms energy: -145.071134 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -40.754 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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -454.382183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.382183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.887237 (E_RNA) where: Base-Base interactions energy: -307.810 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.292 local terms energy: -147.786160 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -458.786668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.786668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.160930 (E_RNA) where: Base-Base interactions energy: -316.054 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.707 local terms energy: -142.399409 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -46.033 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: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -437.924271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.924271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.531509 (E_RNA) where: Base-Base interactions energy: -293.242 where: short stacking energy: -137.555 Base-Backbone interact. energy: 0.375 local terms energy: -145.664901 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -43.915 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -446.637707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.637707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.068843 (E_RNA) where: Base-Base interactions energy: -304.429 where: short stacking energy: -130.569 Base-Backbone interact. energy: -0.285 local terms energy: -142.355619 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -41.998 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: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -388.257825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.257825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.769088 (E_RNA) where: Base-Base interactions energy: -267.594 where: short stacking energy: -119.259 Base-Backbone interact. energy: -0.434 local terms energy: -121.741279 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -400.008442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.008442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.439374 (E_RNA) where: Base-Base interactions energy: -268.145 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.792 local terms energy: -132.502559 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -422.916567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.916567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.739762 (E_RNA) where: Base-Base interactions energy: -300.110 where: short stacking energy: -136.834 Base-Backbone interact. energy: 0.075 local terms energy: -123.705190 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -355.916339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.916339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.163034 (E_RNA) where: Base-Base interactions energy: -232.407 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.203 local terms energy: -123.553181 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -359.972841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.972841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.152858 (E_RNA) where: Base-Base interactions energy: -243.905 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.056 local terms energy: -116.191435 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -32.012 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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -477.027504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.027504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.137886 (E_RNA) where: Base-Base interactions energy: -337.807 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.406 local terms energy: -138.925050 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -463.481361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.481361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.095844 (E_RNA) where: Base-Base interactions energy: -311.195 where: short stacking energy: -151.967 Base-Backbone interact. energy: 0.293 local terms energy: -154.193800 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -450.759385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.759385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.908143 (E_RNA) where: Base-Base interactions energy: -309.505 where: short stacking energy: -141.416 Base-Backbone interact. energy: -0.015 local terms energy: -141.388103 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -457.120426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.120426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.241178 (E_RNA) where: Base-Base interactions energy: -316.324 where: short stacking energy: -135.378 Base-Backbone interact. energy: -0.941 local terms energy: -139.976484 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -461.178790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.178790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.444668 (E_RNA) where: Base-Base interactions energy: -319.067 where: short stacking energy: -144.689 Base-Backbone interact. energy: -0.022 local terms energy: -142.355584 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -39.546 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: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -388.286006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.286006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.690014 (E_RNA) where: Base-Base interactions energy: -258.952 where: short stacking energy: -123.872 Base-Backbone interact. energy: -0.091 local terms energy: -130.646847 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -392.729070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.729070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.843853 (E_RNA) where: Base-Base interactions energy: -274.664 where: short stacking energy: -117.670 Base-Backbone interact. energy: -0.461 local terms energy: -118.719337 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 1.115 (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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -397.883104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.883104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.512497 (E_RNA) where: Base-Base interactions energy: -266.640 where: short stacking energy: -114.159 Base-Backbone interact. energy: -0.064 local terms energy: -131.808818 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -372.754066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.754066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.865162 (E_RNA) where: Base-Base interactions energy: -244.042 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.362 local terms energy: -129.461364 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -357.473278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.473278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.535220 (E_RNA) where: Base-Base interactions energy: -242.688 where: short stacking energy: -112.370 Base-Backbone interact. energy: -0.113 local terms energy: -114.734704 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -480.055864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.055864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.115578 (E_RNA) where: Base-Base interactions energy: -337.370 where: short stacking energy: -137.312 Base-Backbone interact. energy: -0.227 local terms energy: -142.518970 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -472.143187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.143187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.223322 (E_RNA) where: Base-Base interactions energy: -316.985 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.002 local terms energy: -155.236424 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.112 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: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -463.392258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.392258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.738490 (E_RNA) where: Base-Base interactions energy: -314.538 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.403 local terms energy: -149.797252 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -461.857063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.857063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.164044 (E_RNA) where: Base-Base interactions energy: -318.938 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.161 local terms energy: -143.064896 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -39.636 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: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -436.675338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.675338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.782722 (E_RNA) where: Base-Base interactions energy: -297.399 where: short stacking energy: -141.024 Base-Backbone interact. energy: 0.108 local terms energy: -139.491549 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -40.051 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -403.927857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.927857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.285798 (E_RNA) where: Base-Base interactions energy: -271.164 where: short stacking energy: -124.321 Base-Backbone interact. energy: -0.790 local terms energy: -132.331816 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -37.032 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: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -397.921228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.921228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.872740 (E_RNA) where: Base-Base interactions energy: -279.821 where: short stacking energy: -126.903 Base-Backbone interact. energy: -0.082 local terms energy: -118.969482 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -413.852941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.852941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.931335 (E_RNA) where: Base-Base interactions energy: -279.203 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.017 local terms energy: -135.711480 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -360.862783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.862783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.255467 (E_RNA) where: Base-Base interactions energy: -252.047 where: short stacking energy: -104.943 Base-Backbone interact. energy: -0.307 local terms energy: -109.901270 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -367.882663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.882663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.278014 (E_RNA) where: Base-Base interactions energy: -259.540 where: short stacking energy: -113.108 Base-Backbone interact. energy: -0.236 local terms energy: -108.501878 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -32.927 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: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -482.938787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.938787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.453242 (E_RNA) where: Base-Base interactions energy: -336.207 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.344 local terms energy: -146.901971 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -457.538356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.538356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.571422 (E_RNA) where: Base-Base interactions energy: -306.788 where: short stacking energy: -144.134 Base-Backbone interact. energy: -0.250 local terms energy: -150.533319 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -45.231 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: 78 Temperature: 1.000000 Total energy: -469.005321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.005321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.373345 (E_RNA) where: Base-Base interactions energy: -331.612 where: short stacking energy: -134.152 Base-Backbone interact. energy: 1.224 local terms energy: -138.985049 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -438.011934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.011934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.282652 (E_RNA) where: Base-Base interactions energy: -305.016 where: short stacking energy: -120.825 Base-Backbone interact. energy: 1.422 local terms energy: -134.688513 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -39.483 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -421.233275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.233275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.370310 (E_RNA) where: Base-Base interactions energy: -289.483 where: short stacking energy: -134.056 Base-Backbone interact. energy: -1.467 local terms energy: -130.421058 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -398.998628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.998628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.377190 (E_RNA) where: Base-Base interactions energy: -263.179 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.237 local terms energy: -135.961242 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -37.013 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: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -399.151181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.151181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.391833 (E_RNA) where: Base-Base interactions energy: -271.548 where: short stacking energy: -123.215 Base-Backbone interact. energy: -1.369 local terms energy: -126.474335 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -410.152985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.152985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.662020 (E_RNA) where: Base-Base interactions energy: -279.197 where: short stacking energy: -124.931 Base-Backbone interact. energy: -0.342 local terms energy: -133.122483 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -359.496107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.496107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.816386 (E_RNA) where: Base-Base interactions energy: -243.013 where: short stacking energy: -105.975 Base-Backbone interact. energy: -0.187 local terms energy: -116.616267 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -350.998503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.998503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.994229 (E_RNA) where: Base-Base interactions energy: -228.896 where: short stacking energy: -97.662 Base-Backbone interact. energy: -0.749 local terms energy: -122.349580 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -477.516145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.516145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.593591 (E_RNA) where: Base-Base interactions energy: -342.585 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.505 local terms energy: -134.502848 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -472.261705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.261705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.401068 (E_RNA) where: Base-Base interactions energy: -331.560 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.309 local terms energy: -140.531804 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -40.082 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -448.575826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.575826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.672075 (E_RNA) where: Base-Base interactions energy: -297.419 where: short stacking energy: -130.524 Base-Backbone interact. energy: -1.571 local terms energy: -149.681675 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -42.567 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: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -437.042432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.042432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.176814 (E_RNA) where: Base-Base interactions energy: -300.252 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.569 local terms energy: -136.355470 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -423.014624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.014624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.023293 (E_RNA) where: Base-Base interactions energy: -300.045 where: short stacking energy: -128.644 Base-Backbone interact. energy: -0.243 local terms energy: -124.735164 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -36.744 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: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -400.839066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.839066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.946725 (E_RNA) where: Base-Base interactions energy: -267.094 where: short stacking energy: -124.035 Base-Backbone interact. energy: -0.905 local terms energy: -132.947482 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -36.737 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -379.577342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.577342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.396830 (E_RNA) where: Base-Base interactions energy: -262.332 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.902 local terms energy: -118.163228 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -372.654536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.654536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.136807 (E_RNA) where: Base-Base interactions energy: -249.917 where: short stacking energy: -114.070 Base-Backbone interact. energy: -0.636 local terms energy: -122.584082 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -38.736 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -363.232271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.232271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.297183 (E_RNA) where: Base-Base interactions energy: -253.522 where: short stacking energy: -106.288 Base-Backbone interact. energy: -0.763 local terms energy: -109.011911 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -27.223 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -347.569745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.569745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.093015 (E_RNA) where: Base-Base interactions energy: -230.833 where: short stacking energy: -106.199 Base-Backbone interact. energy: -0.050 local terms energy: -117.210016 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -477.472015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.472015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.664129 (E_RNA) where: Base-Base interactions energy: -339.781 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.943 local terms energy: -136.939926 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.225 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -465.899762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.899762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.238461 (E_RNA) where: Base-Base interactions energy: -331.974 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.021 local terms energy: -134.243554 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -473.938239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.938239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.368719 (E_RNA) where: Base-Base interactions energy: -328.751 where: short stacking energy: -144.060 Base-Backbone interact. energy: 0.604 local terms energy: -146.221957 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -455.300112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.300112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.606387 (E_RNA) where: Base-Base interactions energy: -306.901 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.008 local terms energy: -148.697687 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -45.439 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: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -423.209241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.209241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.581961 (E_RNA) where: Base-Base interactions energy: -293.047 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.332 local terms energy: -130.202729 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -40.271 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: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -435.876639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.876639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.656852 (E_RNA) where: Base-Base interactions energy: -298.827 where: short stacking energy: -123.426 Base-Backbone interact. energy: -0.247 local terms energy: -138.582615 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -378.629242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.629242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.162233 (E_RNA) where: Base-Base interactions energy: -257.633 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.803 local terms energy: -120.726073 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -32.071 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: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -404.886062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.886062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.143650 (E_RNA) where: Base-Base interactions energy: -265.084 where: short stacking energy: -114.631 Base-Backbone interact. energy: 0.104 local terms energy: -142.163760 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -406.547553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.547553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.847149 (E_RNA) where: Base-Base interactions energy: -278.907 where: short stacking energy: -129.353 Base-Backbone interact. energy: -0.306 local terms energy: -127.634202 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -36.685 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -353.510816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.510816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.408043 (E_RNA) where: Base-Base interactions energy: -245.823 where: short stacking energy: -111.506 Base-Backbone interact. energy: -0.370 local terms energy: -108.215326 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -486.177918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.346410 (E_RNA) where: Base-Base interactions energy: -340.522 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.676 local terms energy: -145.148325 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -37.349 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: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -472.951752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.951752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.972391 (E_RNA) where: Base-Base interactions energy: -326.918 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.433 local terms energy: -145.621842 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -38.679 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -462.066356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.066356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.485613 (E_RNA) where: Base-Base interactions energy: -318.840 where: short stacking energy: -137.284 Base-Backbone interact. energy: -1.092 local terms energy: -142.553464 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -449.379010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.379010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.459049 (E_RNA) where: Base-Base interactions energy: -310.924 where: short stacking energy: -135.039 Base-Backbone interact. energy: -0.098 local terms energy: -139.436657 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -41.829 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -431.280879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.280879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.522124 (E_RNA) where: Base-Base interactions energy: -291.803 where: short stacking energy: -120.579 Base-Backbone interact. energy: -0.271 local terms energy: -139.447553 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -34.976 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: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -423.947081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.947081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.965920 (E_RNA) where: Base-Base interactions energy: -283.621 where: short stacking energy: -133.256 Base-Backbone interact. energy: 0.647 local terms energy: -141.992103 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -409.488332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.488332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.596070 (E_RNA) where: Base-Base interactions energy: -280.688 where: short stacking energy: -127.089 Base-Backbone interact. energy: 0.088 local terms energy: -128.996533 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -39.792 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: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -384.015968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.015968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.373804 (E_RNA) where: Base-Base interactions energy: -262.396 where: short stacking energy: -123.771 Base-Backbone interact. energy: 1.427 local terms energy: -123.404787 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -37.764 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: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -363.223206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.223206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.614321 (E_RNA) where: Base-Base interactions energy: -250.980 where: short stacking energy: -116.277 Base-Backbone interact. energy: 1.122 local terms energy: -113.757003 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -346.174135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.174135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.548193 (E_RNA) where: Base-Base interactions energy: -235.470 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.541 local terms energy: -110.537177 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -25.070 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: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -476.965353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.965353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.993039 (E_RNA) where: Base-Base interactions energy: -320.323 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.095 local terms energy: -156.574979 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -473.997055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.997055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.200754 (E_RNA) where: Base-Base interactions energy: -327.220 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.429 local terms energy: -146.552149 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -39.484 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: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -460.228636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.228636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.943847 (E_RNA) where: Base-Base interactions energy: -312.965 where: short stacking energy: -137.607 Base-Backbone interact. energy: -0.318 local terms energy: -148.660835 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -450.548204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.548204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.804503 (E_RNA) where: Base-Base interactions energy: -307.404 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.086 local terms energy: -143.314766 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -409.200972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.200972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.372687 (E_RNA) where: Base-Base interactions energy: -275.970 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.100 local terms energy: -133.302907 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -36.050 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -406.653170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.653170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.617481 (E_RNA) where: Base-Base interactions energy: -267.620 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.036 local terms energy: -139.961185 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -382.130509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.130509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.208628 (E_RNA) where: Base-Base interactions energy: -259.725 where: short stacking energy: -114.235 Base-Backbone interact. energy: -0.558 local terms energy: -121.925269 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -401.446475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.446475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.979700 (E_RNA) where: Base-Base interactions energy: -276.218 where: short stacking energy: -131.900 Base-Backbone interact. energy: -0.513 local terms energy: -125.248341 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -35.274 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: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -353.794457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.794457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.097872 (E_RNA) where: Base-Base interactions energy: -229.433 where: short stacking energy: -106.879 Base-Backbone interact. energy: -0.320 local terms energy: -124.344926 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -31.656 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -346.389478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.389478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.920058 (E_RNA) where: Base-Base interactions energy: -228.860 where: short stacking energy: -112.692 Base-Backbone interact. energy: 0.145 local terms energy: -118.205074 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -476.715210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.715210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.884666 (E_RNA) where: Base-Base interactions energy: -331.888 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.060 local terms energy: -144.936556 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -39.975 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -478.417987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.417987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.486776 (E_RNA) where: Base-Base interactions energy: -335.371 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.271 local terms energy: -142.844466 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -453.576330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.576330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.950574 (E_RNA) where: Base-Base interactions energy: -308.498 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.057 local terms energy: -145.395476 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -44.499 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: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -442.409664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.409664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.504557 (E_RNA) where: Base-Base interactions energy: -299.857 where: short stacking energy: -132.933 Base-Backbone interact. energy: -0.463 local terms energy: -142.184668 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -42.392 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: 83 Temperature: 1.100000 Total energy: -428.535579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.535579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.681334 (E_RNA) where: Base-Base interactions energy: -290.550 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.051 local terms energy: -138.079775 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -400.707309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.707309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.091497 (E_RNA) where: Base-Base interactions energy: -272.026 where: short stacking energy: -122.657 Base-Backbone interact. energy: -0.026 local terms energy: -129.038985 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -374.742958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.742958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.394043 (E_RNA) where: Base-Base interactions energy: -257.135 where: short stacking energy: -107.453 Base-Backbone interact. energy: -0.441 local terms energy: -117.818271 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -34.444 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: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -358.713996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.713996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.759859 (E_RNA) where: Base-Base interactions energy: -240.389 where: short stacking energy: -107.460 Base-Backbone interact. energy: -0.084 local terms energy: -118.286122 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -384.989278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.989278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.557254 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -119.239 Base-Backbone interact. energy: -0.122 local terms energy: -118.476535 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -349.629465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.629465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.012395 (E_RNA) where: Base-Base interactions energy: -233.885 where: short stacking energy: -110.647 Base-Backbone interact. energy: 0.014 local terms energy: -116.141033 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -484.815903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.815903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.184871 (E_RNA) where: Base-Base interactions energy: -339.025 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.198 local terms energy: -145.961177 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -471.700401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.700401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.729634 (E_RNA) where: Base-Base interactions energy: -338.097 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.302 local terms energy: -133.330257 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -37.979 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -457.806030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.806030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.006421 (E_RNA) where: Base-Base interactions energy: -316.919 where: short stacking energy: -142.043 Base-Backbone interact. energy: -0.147 local terms energy: -140.940276 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -43.775 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -435.113510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.113510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.530685 (E_RNA) where: Base-Base interactions energy: -296.211 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.641 local terms energy: -138.678334 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -439.952270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.952270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.231622 (E_RNA) where: Base-Base interactions energy: -298.757 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.131 local terms energy: -142.344232 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -385.612520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.612520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.887807 (E_RNA) where: Base-Base interactions energy: -252.279 where: short stacking energy: -117.830 Base-Backbone interact. energy: -0.293 local terms energy: -134.316333 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -385.804933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.804933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.854765 (E_RNA) where: Base-Base interactions energy: -258.841 where: short stacking energy: -124.166 Base-Backbone interact. energy: -0.337 local terms energy: -126.677095 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -33.730 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -378.187446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.187446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.435461 (E_RNA) where: Base-Base interactions energy: -259.828 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.110 local terms energy: -118.498269 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -34.125 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: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -393.110481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.110481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.671890 (E_RNA) where: Base-Base interactions energy: -265.323 where: short stacking energy: -115.393 Base-Backbone interact. energy: -0.041 local terms energy: -128.307398 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -358.714613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.714613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.814829 (E_RNA) where: Base-Base interactions energy: -248.733 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.105 local terms energy: -109.977202 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -29.505 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: 85 Temperature: 0.900000 Total energy: -475.659305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.659305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.746121 (E_RNA) where: Base-Base interactions energy: -315.115 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.016 local terms energy: -160.615275 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -471.559272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.559272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.600519 (E_RNA) where: Base-Base interactions energy: -330.925 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.062 local terms energy: -140.613182 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -469.827834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.827834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.102081 (E_RNA) where: Base-Base interactions energy: -322.363 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.185 local terms energy: -147.554127 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -443.430908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.430908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.704020 (E_RNA) where: Base-Base interactions energy: -296.570 where: short stacking energy: -135.123 Base-Backbone interact. energy: -0.184 local terms energy: -146.950763 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -39.369 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -428.449941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.449941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.158662 (E_RNA) where: Base-Base interactions energy: -286.023 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.580 local terms energy: -142.556096 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -42.396 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: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -384.565691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.565691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.420919 (E_RNA) where: Base-Base interactions energy: -267.852 where: short stacking energy: -118.271 Base-Backbone interact. energy: -0.149 local terms energy: -118.420055 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -396.658822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.658822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.947381 (E_RNA) where: Base-Base interactions energy: -265.362 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.133 local terms energy: -131.452917 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -379.698367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.698367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.381630 (E_RNA) where: Base-Base interactions energy: -255.067 where: short stacking energy: -128.030 Base-Backbone interact. energy: -0.281 local terms energy: -125.033041 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -34.627 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: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -361.234418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.234418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.533832 (E_RNA) where: Base-Base interactions energy: -237.702 where: short stacking energy: -116.816 Base-Backbone interact. energy: -0.397 local terms energy: -123.434307 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -31.276 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -345.429653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.429653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.943061 (E_RNA) where: Base-Base interactions energy: -230.251 where: short stacking energy: -102.951 Base-Backbone interact. energy: -0.530 local terms energy: -115.162140 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -479.716361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.716361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.000130 (E_RNA) where: Base-Base interactions energy: -331.764 where: short stacking energy: -134.652 Base-Backbone interact. energy: -0.647 local terms energy: -147.588579 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -38.559 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -457.134855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.134855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.340960 (E_RNA) where: Base-Base interactions energy: -308.819 where: short stacking energy: -137.298 Base-Backbone interact. energy: -0.494 local terms energy: -148.028345 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -42.282 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -457.487717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.487717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.498294 (E_RNA) where: Base-Base interactions energy: -317.936 where: short stacking energy: -133.186 Base-Backbone interact. energy: 1.207 local terms energy: -140.768602 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -444.576345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.576345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.019304 (E_RNA) where: Base-Base interactions energy: -300.308 where: short stacking energy: -128.479 Base-Backbone interact. energy: -0.429 local terms energy: -145.282134 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -421.510588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.510588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.691306 (E_RNA) where: Base-Base interactions energy: -291.318 where: short stacking energy: -128.070 Base-Backbone interact. energy: -0.068 local terms energy: -132.304985 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -38.295 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: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -393.327404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.327404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.191957 (E_RNA) where: Base-Base interactions energy: -268.420 where: short stacking energy: -122.110 Base-Backbone interact. energy: -0.011 local terms energy: -125.761389 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -371.928441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.928441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.784854 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -108.893 Base-Backbone interact. energy: -0.104 local terms energy: -121.128716 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -376.036527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.036527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.554879 (E_RNA) where: Base-Base interactions energy: -254.898 where: short stacking energy: -119.637 Base-Backbone interact. energy: -1.012 local terms energy: -120.644262 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -367.080238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.080238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.694109 (E_RNA) where: Base-Base interactions energy: -254.543 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.143 local terms energy: -113.008013 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -10.312 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -358.077164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.077164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.721578 (E_RNA) where: Base-Base interactions energy: -221.729 where: short stacking energy: -113.986 Base-Backbone interact. energy: -0.011 local terms energy: -137.981604 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -475.383048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.383048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.480493 (E_RNA) where: Base-Base interactions energy: -334.694 where: short stacking energy: -145.006 Base-Backbone interact. energy: -0.149 local terms energy: -140.637637 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -38.808 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -461.691121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.691121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.718356 (E_RNA) where: Base-Base interactions energy: -311.929 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.289 local terms energy: -149.500504 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -41.715 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -443.418957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.418957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.582843 (E_RNA) where: Base-Base interactions energy: -303.844 where: short stacking energy: -145.799 Base-Backbone interact. energy: -0.412 local terms energy: -139.326889 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -45.175 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -427.358555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.358555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.665917 (E_RNA) where: Base-Base interactions energy: -294.275 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.079 local terms energy: -133.312398 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -36.281 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -444.230132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.230132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.312311 (E_RNA) where: Base-Base interactions energy: -307.462 where: short stacking energy: -136.178 Base-Backbone interact. energy: -0.294 local terms energy: -138.556580 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -44.203 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: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -414.936604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.936604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.120352 (E_RNA) where: Base-Base interactions energy: -277.448 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.021 local terms energy: -137.651954 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -38.524 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: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -377.504996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.504996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.813895 (E_RNA) where: Base-Base interactions energy: -246.454 where: short stacking energy: -102.632 Base-Backbone interact. energy: -0.207 local terms energy: -133.152672 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -33.739 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -375.307845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.307845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.498129 (E_RNA) where: Base-Base interactions energy: -262.101 where: short stacking energy: -107.946 Base-Backbone interact. energy: -0.179 local terms energy: -116.218160 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -364.471579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.471579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.898093 (E_RNA) where: Base-Base interactions energy: -250.735 where: short stacking energy: -127.393 Base-Backbone interact. energy: -0.760 local terms energy: -113.402285 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -33.573 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -352.779290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.779290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.084746 (E_RNA) where: Base-Base interactions energy: -244.425 where: short stacking energy: -104.544 Base-Backbone interact. energy: 0.408 local terms energy: -110.068656 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -479.890619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.890619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229435 (E_RNA) where: Base-Base interactions energy: -341.710 where: short stacking energy: -143.106 Base-Backbone interact. energy: -0.915 local terms energy: -137.605111 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -40.582 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: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -458.157188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.157188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.513574 (E_RNA) where: Base-Base interactions energy: -310.341 where: short stacking energy: -148.434 Base-Backbone interact. energy: 2.179 local terms energy: -150.351720 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -439.055286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.055286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.288741 (E_RNA) where: Base-Base interactions energy: -300.870 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.612 local terms energy: -137.806961 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -41.115 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -435.666935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.666935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.040035 (E_RNA) where: Base-Base interactions energy: -302.337 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.359 local terms energy: -133.344280 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -38.814 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: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -436.010666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.010666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.011015 (E_RNA) where: Base-Base interactions energy: -301.346 where: short stacking energy: -142.287 Base-Backbone interact. energy: -0.488 local terms energy: -134.177525 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 1.150000 Total energy: -431.541527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.541527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.187382 (E_RNA) where: Base-Base interactions energy: -292.449 where: short stacking energy: -138.653 Base-Backbone interact. energy: -0.600 local terms energy: -139.138671 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -418.612199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.612199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.917271 (E_RNA) where: Base-Base interactions energy: -288.205 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.086 local terms energy: -132.625562 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -37.554 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: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -427.156356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.156356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.235965 (E_RNA) where: Base-Base interactions energy: -280.393 where: short stacking energy: -136.620 Base-Backbone interact. energy: 0.431 local terms energy: -147.273865 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -44.361 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -360.254122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.254122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.349754 (E_RNA) where: Base-Base interactions energy: -250.571 where: short stacking energy: -112.518 Base-Backbone interact. energy: -0.177 local terms energy: -109.602454 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -30.504 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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -339.510915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.510915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.345236 (E_RNA) where: Base-Base interactions energy: -231.886 where: short stacking energy: -107.501 Base-Backbone interact. energy: -0.190 local terms energy: -108.269119 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -483.881932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.881932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.983819 (E_RNA) where: Base-Base interactions energy: -334.968 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.633 local terms energy: -148.382231 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -465.981461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.981461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.101129 (E_RNA) where: Base-Base interactions energy: -313.313 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.124 local terms energy: -152.664204 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -45.464 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: 89 Temperature: 1.000000 Total energy: -455.217504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.217504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.242213 (E_RNA) where: Base-Base interactions energy: -306.294 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.631 local terms energy: -148.317553 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -43.056 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -430.428964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.428964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.105651 (E_RNA) where: Base-Base interactions energy: -285.316 where: short stacking energy: -125.784 Base-Backbone interact. energy: -0.188 local terms energy: -146.601211 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. 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: -406.759070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.759070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.965812 (E_RNA) where: Base-Base interactions energy: -273.058 where: short stacking energy: -112.527 Base-Backbone interact. energy: -0.233 local terms energy: -133.674550 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -385.746889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.746889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.968164 (E_RNA) where: Base-Base interactions energy: -259.472 where: short stacking energy: -115.073 Base-Backbone interact. energy: -0.843 local terms energy: -125.652837 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -395.645641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.645641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.728211 (E_RNA) where: Base-Base interactions energy: -264.619 where: short stacking energy: -116.645 Base-Backbone interact. energy: -1.437 local terms energy: -129.672088 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -381.458401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.458401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.024506 (E_RNA) where: Base-Base interactions energy: -259.585 where: short stacking energy: -124.616 Base-Backbone interact. energy: -0.115 local terms energy: -122.324280 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -361.916857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.916857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.210346 (E_RNA) where: Base-Base interactions energy: -237.226 where: short stacking energy: -106.010 Base-Backbone interact. energy: -1.014 local terms energy: -124.969621 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -342.953093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.953093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.098420 (E_RNA) where: Base-Base interactions energy: -223.604 where: short stacking energy: -101.778 Base-Backbone interact. energy: 0.081 local terms energy: -119.574752 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -27.489 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -469.083082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.083082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.248391 (E_RNA) where: Base-Base interactions energy: -313.284 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.366 local terms energy: -155.598505 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -479.943328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.943328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.984260 (E_RNA) where: Base-Base interactions energy: -346.216 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.197 local terms energy: -133.570622 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -38.946 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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -452.696852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.696852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.935707 (E_RNA) where: Base-Base interactions energy: -301.441 where: short stacking energy: -141.753 Base-Backbone interact. energy: 1.354 local terms energy: -152.848208 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -434.053680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.053680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.275177 (E_RNA) where: Base-Base interactions energy: -300.143 where: short stacking energy: -137.724 Base-Backbone interact. energy: -0.299 local terms energy: -133.834017 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -40.184 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: 90 Temperature: 1.100000 Total energy: -440.414608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.414608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.031765 (E_RNA) where: Base-Base interactions energy: -300.353 where: short stacking energy: -133.136 Base-Backbone interact. energy: 0.005 local terms energy: -140.683510 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -439.147208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.147208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.049371 (E_RNA) where: Base-Base interactions energy: -302.110 where: short stacking energy: -141.030 Base-Backbone interact. energy: -0.081 local terms energy: -138.858988 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -373.959836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.959836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.118218 (E_RNA) where: Base-Base interactions energy: -260.390 where: short stacking energy: -119.372 Base-Backbone interact. energy: -0.056 local terms energy: -113.671572 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -30.405 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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -355.503519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.503519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.113514 (E_RNA) where: Base-Base interactions energy: -240.077 where: short stacking energy: -123.621 Base-Backbone interact. energy: -0.017 local terms energy: -116.020298 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -372.188361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.188361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.877639 (E_RNA) where: Base-Base interactions energy: -259.085 where: short stacking energy: -113.772 Base-Backbone interact. energy: -0.212 local terms energy: -116.581030 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 3.689 (S_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: 90 Temperature: 1.350000 Total energy: -356.887310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.887310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.469971 (E_RNA) where: Base-Base interactions energy: -252.278 where: short stacking energy: -123.168 Base-Backbone interact. energy: -0.217 local terms energy: -104.975057 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -466.167303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.167303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.276063 (E_RNA) where: Base-Base interactions energy: -305.011 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.154 local terms energy: -161.111106 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -474.444909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.444909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.693513 (E_RNA) where: Base-Base interactions energy: -331.685 where: short stacking energy: -138.177 Base-Backbone interact. energy: 1.879 local terms energy: -144.887917 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -42.642 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -448.590778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.590778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.703647 (E_RNA) where: Base-Base interactions energy: -304.591 where: short stacking energy: -143.020 Base-Backbone interact. energy: 0.310 local terms energy: -144.422239 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -41.674 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -436.408474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.408474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.461514 (E_RNA) where: Base-Base interactions energy: -293.523 where: short stacking energy: -137.549 Base-Backbone interact. energy: -0.541 local terms energy: -142.397062 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -435.786398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.786398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.280917 (E_RNA) where: Base-Base interactions energy: -301.199 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.036 local terms energy: -135.045767 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -43.454 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -429.965527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.965527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.009070 (E_RNA) where: Base-Base interactions energy: -294.579 where: short stacking energy: -134.790 Base-Backbone interact. energy: -0.291 local terms energy: -137.139328 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -370.735462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.735462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.163386 (E_RNA) where: Base-Base interactions energy: -248.693 where: short stacking energy: -119.014 Base-Backbone interact. energy: 0.982 local terms energy: -125.451971 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -31.560 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -367.450848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.450848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.662548 (E_RNA) where: Base-Base interactions energy: -243.182 where: short stacking energy: -111.019 Base-Backbone interact. energy: -0.491 local terms energy: -125.989660 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 2.212 (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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -345.688477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.688477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.425544 (E_RNA) where: Base-Base interactions energy: -239.237 where: short stacking energy: -100.843 Base-Backbone interact. energy: 1.521 local terms energy: -108.709814 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -340.639438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.639438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.314284 (E_RNA) where: Base-Base interactions energy: -231.202 where: short stacking energy: -104.229 Base-Backbone interact. energy: -0.037 local terms energy: -110.075103 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -481.479477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.479477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.908994 (E_RNA) where: Base-Base interactions energy: -330.967 where: short stacking energy: -136.125 Base-Backbone interact. energy: -0.777 local terms energy: -150.164872 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -469.500548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.500548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.772837 (E_RNA) where: Base-Base interactions energy: -315.184 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.242 local terms energy: -154.346433 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -46.028 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -462.899074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.899074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.976955 (E_RNA) where: Base-Base interactions energy: -321.978 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.031 local terms energy: -140.968344 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -39.036 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -441.404763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.404763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.789209 (E_RNA) where: Base-Base interactions energy: -312.730 where: short stacking energy: -131.330 Base-Backbone interact. energy: 1.244 local terms energy: -130.302428 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -33.680 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: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -436.805097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.805097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.923030 (E_RNA) where: Base-Base interactions energy: -305.782 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.512 local terms energy: -130.628907 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -39.687 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: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -431.024181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.024181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.047077 (E_RNA) where: Base-Base interactions energy: -294.452 where: short stacking energy: -122.427 Base-Backbone interact. energy: -0.449 local terms energy: -136.146522 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -39.049 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: 92 Temperature: 1.200000 Total energy: -381.400813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.400813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.946513 (E_RNA) where: Base-Base interactions energy: -254.376 where: short stacking energy: -109.590 Base-Backbone interact. energy: -0.154 local terms energy: -127.416963 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -29.968 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -380.737062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.737062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.142578 (E_RNA) where: Base-Base interactions energy: -254.583 where: short stacking energy: -113.831 Base-Backbone interact. energy: -0.583 local terms energy: -127.975991 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -36.644 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: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -359.436542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.436542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.286982 (E_RNA) where: Base-Base interactions energy: -232.616 where: short stacking energy: -115.080 Base-Backbone interact. energy: -0.388 local terms energy: -127.282630 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -368.339738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.339738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.417244 (E_RNA) where: Base-Base interactions energy: -256.136 where: short stacking energy: -105.355 Base-Backbone interact. energy: -0.335 local terms energy: -111.946668 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -479.917431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.917431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.171135 (E_RNA) where: Base-Base interactions energy: -329.904 where: short stacking energy: -140.432 Base-Backbone interact. energy: -0.288 local terms energy: -149.978761 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -39.459 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: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -471.030153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.030153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.187395 (E_RNA) where: Base-Base interactions energy: -315.816 where: short stacking energy: -139.405 Base-Backbone interact. energy: 0.316 local terms energy: -155.687662 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -461.912612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.912612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.248712 (E_RNA) where: Base-Base interactions energy: -310.918 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.375 local terms energy: -150.956187 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -42.794 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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -444.856197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.856197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.298091 (E_RNA) where: Base-Base interactions energy: -304.131 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.585 local terms energy: -140.581581 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -432.385404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.385404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.572669 (E_RNA) where: Base-Base interactions energy: -300.844 where: short stacking energy: -141.621 Base-Backbone interact. energy: -0.043 local terms energy: -131.685132 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -42.579 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: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -387.234035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.234035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.551531 (E_RNA) where: Base-Base interactions energy: -262.208 where: short stacking energy: -120.356 Base-Backbone interact. energy: 0.721 local terms energy: -127.064496 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -398.387333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.387333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.932543 (E_RNA) where: Base-Base interactions energy: -265.442 where: short stacking energy: -126.933 Base-Backbone interact. energy: -0.002 local terms energy: -133.488850 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -372.852374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.852374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.015612 (E_RNA) where: Base-Base interactions energy: -263.604 where: short stacking energy: -121.022 Base-Backbone interact. energy: 0.092 local terms energy: -109.503984 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -36.274 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -360.166081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.166081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.249530 (E_RNA) where: Base-Base interactions energy: -250.447 where: short stacking energy: -115.073 Base-Backbone interact. energy: -0.648 local terms energy: -109.154330 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -29.520 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: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -354.763450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.763450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.083277 (E_RNA) where: Base-Base interactions energy: -234.309 where: short stacking energy: -105.005 Base-Backbone interact. energy: -1.048 local terms energy: -119.726230 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -480.840627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.840627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058938 (E_RNA) where: Base-Base interactions energy: -324.719 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.019 local terms energy: -156.321365 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -40.685 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -468.631550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.631550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.778998 (E_RNA) where: Base-Base interactions energy: -332.540 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.240 local terms energy: -135.998936 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -40.495 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -447.921327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.921327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.142030 (E_RNA) where: Base-Base interactions energy: -306.068 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.008 local terms energy: -142.066011 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -449.156321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.156321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.562762 (E_RNA) where: Base-Base interactions energy: -294.593 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.111 local terms energy: -154.858516 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.770 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: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -402.443910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.443910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.806463 (E_RNA) where: Base-Base interactions energy: -278.935 where: short stacking energy: -121.610 Base-Backbone interact. energy: 1.824 local terms energy: -127.695351 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -34.578 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -422.884334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.884334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.087249 (E_RNA) where: Base-Base interactions energy: -296.410 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.006 local terms energy: -126.671429 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -415.634549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.634549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.706513 (E_RNA) where: Base-Base interactions energy: -285.291 where: short stacking energy: -118.682 Base-Backbone interact. energy: -0.475 local terms energy: -129.941057 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -37.005 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: 94 Temperature: 1.250000 Total energy: -371.147909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.147909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.699082 (E_RNA) where: Base-Base interactions energy: -247.920 where: short stacking energy: -105.962 Base-Backbone interact. energy: -0.211 local terms energy: -123.567372 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -367.551109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.551109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.761820 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -114.933 Base-Backbone interact. energy: -0.198 local terms energy: -108.334248 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -358.034138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.034138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.116810 (E_RNA) where: Base-Base interactions energy: -245.211 where: short stacking energy: -114.339 Base-Backbone interact. energy: -0.385 local terms energy: -112.520244 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -33.230 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: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -477.921220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.921220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.063413 (E_RNA) where: Base-Base interactions energy: -331.888 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.173 local terms energy: -146.002624 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -41.752 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: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -463.827365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.827365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.153495 (E_RNA) where: Base-Base interactions energy: -316.817 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.153 local terms energy: -148.183777 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -450.149256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.149256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.306455 (E_RNA) where: Base-Base interactions energy: -313.170 where: short stacking energy: -130.164 Base-Backbone interact. energy: -1.835 local terms energy: -135.301455 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -38.102 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -449.192413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.192413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.322707 (E_RNA) where: Base-Base interactions energy: -302.302 where: short stacking energy: -146.102 Base-Backbone interact. energy: -0.380 local terms energy: -147.640632 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -48.335 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -415.341893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.341893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.441885 (E_RNA) where: Base-Base interactions energy: -299.445 where: short stacking energy: -143.641 Base-Backbone interact. energy: -0.007 local terms energy: -116.989221 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -418.564458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.564458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.875163 (E_RNA) where: Base-Base interactions energy: -283.382 where: short stacking energy: -127.924 Base-Backbone interact. energy: -0.162 local terms energy: -136.330689 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -383.816948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.816948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.842193 (E_RNA) where: Base-Base interactions energy: -261.742 where: short stacking energy: -117.106 Base-Backbone interact. energy: -0.373 local terms energy: -121.727847 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -356.685690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.887318 (E_RNA) where: Base-Base interactions energy: -236.787 where: short stacking energy: -113.494 Base-Backbone interact. energy: -0.784 local terms energy: -119.316937 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -30.943 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -386.460088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.460088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.079433 (E_RNA) where: Base-Base interactions energy: -249.466 where: short stacking energy: -130.836 Base-Backbone interact. energy: -0.476 local terms energy: -137.137092 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -373.668092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.668092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.484683 (E_RNA) where: Base-Base interactions energy: -256.397 where: short stacking energy: -107.764 Base-Backbone interact. energy: -0.144 local terms energy: -117.943879 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -479.014260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.014260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.495623 (E_RNA) where: Base-Base interactions energy: -325.795 where: short stacking energy: -137.052 Base-Backbone interact. energy: -0.214 local terms energy: -153.487171 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -463.322551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.322551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.566184 (E_RNA) where: Base-Base interactions energy: -323.331 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.480 local terms energy: -139.755004 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -40.698 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: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -461.381759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.381759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.537234 (E_RNA) where: Base-Base interactions energy: -315.151 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.120 local terms energy: -146.266350 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -42.456 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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -444.728121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.728121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.260954 (E_RNA) where: Base-Base interactions energy: -304.449 where: short stacking energy: -132.131 Base-Backbone interact. energy: -0.198 local terms energy: -140.613578 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -41.645 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: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -427.159460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.159460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.156312 (E_RNA) where: Base-Base interactions energy: -295.851 where: short stacking energy: -137.382 Base-Backbone interact. energy: -0.574 local terms energy: -131.731248 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -375.341013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.341013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.519791 (E_RNA) where: Base-Base interactions energy: -254.930 where: short stacking energy: -107.854 Base-Backbone interact. energy: -0.271 local terms energy: -122.319239 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 2.179 (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: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -364.780804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.780804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.361783 (E_RNA) where: Base-Base interactions energy: -237.162 where: short stacking energy: -116.778 Base-Backbone interact. energy: -0.543 local terms energy: -127.656306 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -405.117331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.117331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.711298 (E_RNA) where: Base-Base interactions energy: -273.662 where: short stacking energy: -124.292 Base-Backbone interact. energy: -0.224 local terms energy: -131.825654 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -360.562010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.562010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.811590 (E_RNA) where: Base-Base interactions energy: -239.364 where: short stacking energy: -109.766 Base-Backbone interact. energy: -0.087 local terms energy: -123.359955 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -358.122283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.122283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.790071 (E_RNA) where: Base-Base interactions energy: -238.324 where: short stacking energy: -111.021 Base-Backbone interact. energy: 0.271 local terms energy: -120.737942 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -480.597657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.597657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.818665 (E_RNA) where: Base-Base interactions energy: -336.845 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.531 local terms energy: -143.442350 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -463.506582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.506582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.665478 (E_RNA) where: Base-Base interactions energy: -313.433 where: short stacking energy: -141.013 Base-Backbone interact. energy: -0.742 local terms energy: -149.490913 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -469.481942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.481942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.933813 (E_RNA) where: Base-Base interactions energy: -321.992 where: short stacking energy: -143.675 Base-Backbone interact. energy: -0.116 local terms energy: -147.825559 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -39.454 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: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -443.591325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.591325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.941558 (E_RNA) where: Base-Base interactions energy: -302.310 where: short stacking energy: -132.788 Base-Backbone interact. energy: -0.016 local terms energy: -142.614883 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -435.645655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.645655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.850278 (E_RNA) where: Base-Base interactions energy: -293.092 where: short stacking energy: -136.657 Base-Backbone interact. energy: -0.006 local terms energy: -144.752444 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -390.649862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.649862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.784429 (E_RNA) where: Base-Base interactions energy: -262.012 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.731 local terms energy: -128.041378 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -33.051 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -372.447289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.447289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.733582 (E_RNA) where: Base-Base interactions energy: -238.215 where: short stacking energy: -115.449 Base-Backbone interact. energy: -0.246 local terms energy: -134.272803 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -381.984436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.984436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.904212 (E_RNA) where: Base-Base interactions energy: -260.295 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.111 local terms energy: -123.498255 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -362.499843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.499843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.892915 (E_RNA) where: Base-Base interactions energy: -245.257 where: short stacking energy: -120.927 Base-Backbone interact. energy: 0.580 local terms energy: -118.216016 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -342.490202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.490202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.765674 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -105.446 Base-Backbone interact. energy: -0.216 local terms energy: -110.013693 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -29.239 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -473.912433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.912433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.071493 (E_RNA) where: Base-Base interactions energy: -322.278 where: short stacking energy: -143.494 Base-Backbone interact. energy: -0.127 local terms energy: -151.666234 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -474.754788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.754788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.948139 (E_RNA) where: Base-Base interactions energy: -333.911 where: short stacking energy: -143.406 Base-Backbone interact. energy: -0.337 local terms energy: -140.700138 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -40.654 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -460.247341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.247341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.364201 (E_RNA) where: Base-Base interactions energy: -321.054 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.808 local terms energy: -138.501807 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -435.803438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.803438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.364135 (E_RNA) where: Base-Base interactions energy: -296.724 where: short stacking energy: -137.063 Base-Backbone interact. energy: -0.095 local terms energy: -139.544744 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -430.093764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.093764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.007309 (E_RNA) where: Base-Base interactions energy: -300.154 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.082 local terms energy: -131.771331 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -411.972923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.972923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.785721 (E_RNA) where: Base-Base interactions energy: -274.533 where: short stacking energy: -124.430 Base-Backbone interact. energy: -0.182 local terms energy: -139.070661 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -425.491042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.491042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.081255 (E_RNA) where: Base-Base interactions energy: -314.275 where: short stacking energy: -118.265 Base-Backbone interact. energy: -1.329 local terms energy: -111.476751 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -33.004 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: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -362.659651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.659651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.429986 (E_RNA) where: Base-Base interactions energy: -232.073 where: short stacking energy: -113.241 Base-Backbone interact. energy: -0.503 local terms energy: -131.854105 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -373.403830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.403830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.580052 (E_RNA) where: Base-Base interactions energy: -255.599 where: short stacking energy: -121.815 Base-Backbone interact. energy: -0.050 local terms energy: -117.931209 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -30.405 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -337.871984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.871984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.016630 (E_RNA) where: Base-Base interactions energy: -231.073 where: short stacking energy: -106.252 Base-Backbone interact. energy: -0.321 local terms energy: -106.622620 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -26.630 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -475.412387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.412387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.489371 (E_RNA) where: Base-Base interactions energy: -325.379 where: short stacking energy: -138.017 Base-Backbone interact. energy: -0.174 local terms energy: -149.937129 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -40.137 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -472.926747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.926747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.010225 (E_RNA) where: Base-Base interactions energy: -331.990 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.296 local terms energy: -140.724169 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -468.413894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.413894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.753212 (E_RNA) where: Base-Base interactions energy: -329.281 where: short stacking energy: -144.299 Base-Backbone interact. energy: -0.384 local terms energy: -139.088257 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -36.345 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -457.774268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.774268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.926361 (E_RNA) where: Base-Base interactions energy: -322.534 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.034 local terms energy: -135.358459 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -432.832657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.832657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.978296 (E_RNA) where: Base-Base interactions energy: -289.364 where: short stacking energy: -125.681 Base-Backbone interact. energy: -0.278 local terms energy: -143.336347 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -412.380000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.380000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.167474 (E_RNA) where: Base-Base interactions energy: -268.956 where: short stacking energy: -133.960 Base-Backbone interact. energy: -0.206 local terms energy: -144.005829 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -420.152185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.152185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.179416 (E_RNA) where: Base-Base interactions energy: -283.262 where: short stacking energy: -131.863 Base-Backbone interact. energy: -0.161 local terms energy: -136.756095 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -365.038118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.038118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.609018 (E_RNA) where: Base-Base interactions energy: -248.432 where: short stacking energy: -109.542 Base-Backbone interact. energy: -0.120 local terms energy: -117.057595 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -30.375 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: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -375.465456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.465456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.623855 (E_RNA) where: Base-Base interactions energy: -259.669 where: short stacking energy: -120.402 Base-Backbone interact. energy: 0.935 local terms energy: -117.889387 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -330.862336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.862336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.504940 (E_RNA) where: Base-Base interactions energy: -226.413 where: short stacking energy: -105.515 Base-Backbone interact. energy: -0.124 local terms energy: -104.967221 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -483.168056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.168056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.233459 (E_RNA) where: Base-Base interactions energy: -332.622 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.623 local terms energy: -149.988971 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -39.504 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -472.975665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.975665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.039389 (E_RNA) where: Base-Base interactions energy: -329.002 where: short stacking energy: -138.879 Base-Backbone interact. energy: -0.126 local terms energy: -143.910898 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -42.341 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -468.011813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.011813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.258711 (E_RNA) where: Base-Base interactions energy: -324.208 where: short stacking energy: -140.284 Base-Backbone interact. energy: -0.493 local terms energy: -143.558071 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -38.974 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: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -449.473420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.473420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.053728 (E_RNA) where: Base-Base interactions energy: -317.930 where: short stacking energy: -137.191 Base-Backbone interact. energy: -0.845 local terms energy: -131.278709 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -426.991778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.991778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.361120 (E_RNA) where: Base-Base interactions energy: -289.650 where: short stacking energy: -134.681 Base-Backbone interact. energy: -0.013 local terms energy: -137.697671 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -38.970 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: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -400.788900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.788900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.065277 (E_RNA) where: Base-Base interactions energy: -269.710 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.127 local terms energy: -131.228280 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -424.676061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.676061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.845334 (E_RNA) where: Base-Base interactions energy: -299.824 where: short stacking energy: -138.118 Base-Backbone interact. energy: -0.710 local terms energy: -124.310508 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -35.818 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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -374.331762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.331762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.772418 (E_RNA) where: Base-Base interactions energy: -256.548 where: short stacking energy: -127.318 Base-Backbone interact. energy: -0.080 local terms energy: -118.144521 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -336.623396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.623396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.212438 (E_RNA) where: Base-Base interactions energy: -226.687 where: short stacking energy: -96.421 Base-Backbone interact. energy: -0.611 local terms energy: -109.914252 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -360.304646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.304646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.529456 (E_RNA) where: Base-Base interactions energy: -250.381 where: short stacking energy: -124.323 Base-Backbone interact. energy: -0.113 local terms energy: -110.035212 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -33.251 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -476.430507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.430507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.501117 (E_RNA) where: Base-Base interactions energy: -325.702 where: short stacking energy: -141.930 Base-Backbone interact. energy: -1.139 local terms energy: -149.660405 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -40.878 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -471.625820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.625820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.804846 (E_RNA) where: Base-Base interactions energy: -318.049 where: short stacking energy: -139.892 Base-Backbone interact. energy: -1.097 local terms energy: -152.659123 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -475.083357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.083357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.225911 (E_RNA) where: Base-Base interactions energy: -324.316 where: short stacking energy: -137.684 Base-Backbone interact. energy: -1.014 local terms energy: -149.896069 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -438.948245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.948245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.037997 (E_RNA) where: Base-Base interactions energy: -300.357 where: short stacking energy: -139.688 Base-Backbone interact. energy: -0.949 local terms energy: -137.731808 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -41.013 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -430.581207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.581207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.789154 (E_RNA) where: Base-Base interactions energy: -286.066 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.292 local terms energy: -144.431041 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -42.278 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: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -400.259745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.259745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.569032 (E_RNA) where: Base-Base interactions energy: -275.250 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.591 local terms energy: -124.727945 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -411.398851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.398851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.776627 (E_RNA) where: Base-Base interactions energy: -291.757 where: short stacking energy: -132.807 Base-Backbone interact. energy: 0.365 local terms energy: -120.384451 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -371.851119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.851119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.534963 (E_RNA) where: Base-Base interactions energy: -247.334 where: short stacking energy: -112.697 Base-Backbone interact. energy: -0.042 local terms energy: -125.158940 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -350.961759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.961759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.252265 (E_RNA) where: Base-Base interactions energy: -234.921 where: short stacking energy: -109.818 Base-Backbone interact. energy: 2.624 local terms energy: -118.954690 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -33.133 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: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -342.240883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.240883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.759837 (E_RNA) where: Base-Base interactions energy: -236.886 where: short stacking energy: -88.735 Base-Backbone interact. energy: -0.284 local terms energy: -107.589314 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -475.707590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.707590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.746325 (E_RNA) where: Base-Base interactions energy: -327.466 where: short stacking energy: -140.306 Base-Backbone interact. energy: -0.562 local terms energy: -147.718539 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -471.015240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.015240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.180313 (E_RNA) where: Base-Base interactions energy: -327.464 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.230 local terms energy: -143.486165 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -466.919239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.919239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.886326 (E_RNA) where: Base-Base interactions energy: -325.233 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.237 local terms energy: -142.416818 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -37.681 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: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -440.038435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.038435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.034602 (E_RNA) where: Base-Base interactions energy: -309.467 where: short stacking energy: -138.523 Base-Backbone interact. energy: -0.297 local terms energy: -132.270319 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -409.142590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.142590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.276933 (E_RNA) where: Base-Base interactions energy: -279.142 where: short stacking energy: -128.761 Base-Backbone interact. energy: -0.580 local terms energy: -129.555040 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -435.231924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.231924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.665183 (E_RNA) where: Base-Base interactions energy: -301.296 where: short stacking energy: -139.394 Base-Backbone interact. energy: -0.002 local terms energy: -134.367295 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -46.582 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: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -398.436584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.436584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.635230 (E_RNA) where: Base-Base interactions energy: -275.082 where: short stacking energy: -118.855 Base-Backbone interact. energy: -0.154 local terms energy: -123.399467 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -35.967 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -358.978193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.978193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.102125 (E_RNA) where: Base-Base interactions energy: -239.748 where: short stacking energy: -112.215 Base-Backbone interact. energy: -0.760 local terms energy: -118.594477 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -364.919379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.919379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.441338 (E_RNA) where: Base-Base interactions energy: -234.565 where: short stacking energy: -117.927 Base-Backbone interact. energy: -0.596 local terms energy: -130.280071 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -34.490 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -344.729005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.729005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.087344 (E_RNA) where: Base-Base interactions energy: -228.288 where: short stacking energy: -105.776 Base-Backbone interact. energy: -0.950 local terms energy: -117.848613 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -481.518369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.518369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.885918 (E_RNA) where: Base-Base interactions energy: -330.611 where: short stacking energy: -131.601 Base-Backbone interact. energy: -0.264 local terms energy: -151.010232 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -472.337285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.337285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.383904 (E_RNA) where: Base-Base interactions energy: -333.814 where: short stacking energy: -134.094 Base-Backbone interact. energy: -0.367 local terms energy: -138.202372 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -470.642573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.642573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.765304 (E_RNA) where: Base-Base interactions energy: -328.217 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.158 local terms energy: -142.390619 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -39.104 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: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -398.322867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.322867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.617513 (E_RNA) where: Base-Base interactions energy: -266.516 where: short stacking energy: -115.715 Base-Backbone interact. energy: -0.051 local terms energy: -132.050325 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -34.749 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -434.552938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.552938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.598167 (E_RNA) where: Base-Base interactions energy: -303.290 where: short stacking energy: -140.953 Base-Backbone interact. energy: -0.015 local terms energy: -131.292718 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -39.595 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -434.123308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.123308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.895572 (E_RNA) where: Base-Base interactions energy: -293.508 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.005 local terms energy: -142.381999 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 1.772 (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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -417.080465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.080465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.198482 (E_RNA) where: Base-Base interactions energy: -279.453 where: short stacking energy: -122.219 Base-Backbone interact. energy: -0.211 local terms energy: -137.534570 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -378.887112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.887112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.067798 (E_RNA) where: Base-Base interactions energy: -252.935 where: short stacking energy: -106.558 Base-Backbone interact. energy: -1.955 local terms energy: -124.178373 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -369.618000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.618000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.934511 (E_RNA) where: Base-Base interactions energy: -249.165 where: short stacking energy: -107.256 Base-Backbone interact. energy: 0.390 local terms energy: -123.159234 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -33.465 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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -355.258219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.258219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.906181 (E_RNA) where: Base-Base interactions energy: -238.933 where: short stacking energy: -106.864 Base-Backbone interact. energy: -0.128 local terms energy: -117.845213 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -475.872713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.872713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.087901 (E_RNA) where: Base-Base interactions energy: -337.912 where: short stacking energy: -137.838 Base-Backbone interact. energy: 1.175 local terms energy: -139.350649 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -38.828 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -470.658925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.658925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.989702 (E_RNA) where: Base-Base interactions energy: -328.308 where: short stacking energy: -132.339 Base-Backbone interact. energy: 1.134 local terms energy: -143.815772 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -39.951 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -468.096585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.096585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.169193 (E_RNA) where: Base-Base interactions energy: -316.175 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.307 local terms energy: -151.686446 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -404.084936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.084936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.820304 (E_RNA) where: Base-Base interactions energy: -274.767 where: short stacking energy: -132.605 Base-Backbone interact. energy: 2.003 local terms energy: -132.056378 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -35.555 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: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -429.137500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.137500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.289781 (E_RNA) where: Base-Base interactions energy: -283.730 where: short stacking energy: -127.778 Base-Backbone interact. energy: -0.161 local terms energy: -145.399279 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -42.143 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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -426.108910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.108910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.261134 (E_RNA) where: Base-Base interactions energy: -287.724 where: short stacking energy: -137.748 Base-Backbone interact. energy: -0.003 local terms energy: -138.534305 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -44.212 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -423.281123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.281123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.190231 (E_RNA) where: Base-Base interactions energy: -288.902 where: short stacking energy: -132.593 Base-Backbone interact. energy: 0.823 local terms energy: -136.110778 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -380.812783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.812783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.783462 (E_RNA) where: Base-Base interactions energy: -255.989 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.319 local terms energy: -126.475320 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -362.902121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.902121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.933157 (E_RNA) where: Base-Base interactions energy: -242.023 where: short stacking energy: -107.828 Base-Backbone interact. energy: -0.089 local terms energy: -121.821015 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -350.537114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.537114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.816332 (E_RNA) where: Base-Base interactions energy: -241.233 where: short stacking energy: -105.487 Base-Backbone interact. energy: -0.095 local terms energy: -109.487943 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -473.135604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.135604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.567819 (E_RNA) where: Base-Base interactions energy: -333.505 where: short stacking energy: -145.110 Base-Backbone interact. energy: -1.518 local terms energy: -138.545702 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -482.044687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.044687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.276880 (E_RNA) where: Base-Base interactions energy: -332.350 where: short stacking energy: -138.931 Base-Backbone interact. energy: 1.058 local terms energy: -150.985307 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -39.763 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -460.485749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.485749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.953870 (E_RNA) where: Base-Base interactions energy: -317.721 where: short stacking energy: -139.024 Base-Backbone interact. energy: -0.111 local terms energy: -143.121829 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -41.494 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -444.729812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.729812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.765561 (E_RNA) where: Base-Base interactions energy: -304.204 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.144 local terms energy: -140.417896 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -44.368 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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -398.557212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.557212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.668351 (E_RNA) where: Base-Base interactions energy: -265.159 where: short stacking energy: -126.577 Base-Backbone interact. energy: -0.296 local terms energy: -133.213460 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -398.209279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.209279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.452032 (E_RNA) where: Base-Base interactions energy: -264.716 where: short stacking energy: -121.204 Base-Backbone interact. energy: 0.027 local terms energy: -134.762993 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -412.798290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.798290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.890862 (E_RNA) where: Base-Base interactions energy: -276.847 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.125 local terms energy: -135.918411 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -40.475 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: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -358.514140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.514140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.311570 (E_RNA) where: Base-Base interactions energy: -239.914 where: short stacking energy: -107.964 Base-Backbone interact. energy: -0.152 local terms energy: -119.245826 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -372.378368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.378368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.201726 (E_RNA) where: Base-Base interactions energy: -243.180 where: short stacking energy: -111.260 Base-Backbone interact. energy: -0.081 local terms energy: -129.940796 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -339.232459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.232459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.349323 (E_RNA) where: Base-Base interactions energy: -221.269 where: short stacking energy: -103.905 Base-Backbone interact. energy: -0.509 local terms energy: -118.571516 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -480.158785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.158785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.268316 (E_RNA) where: Base-Base interactions energy: -330.298 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.794 local terms energy: -149.176721 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -473.710985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.710985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.007003 (E_RNA) where: Base-Base interactions energy: -318.938 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.298 local terms energy: -154.770374 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -37.346 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -462.089247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.089247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.397142 (E_RNA) where: Base-Base interactions energy: -326.760 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.723 local terms energy: -134.914244 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -41.695 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -439.003491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.003491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.350844 (E_RNA) where: Base-Base interactions energy: -307.075 where: short stacking energy: -143.167 Base-Backbone interact. energy: -0.605 local terms energy: -131.670718 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -407.496349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.496349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.828200 (E_RNA) where: Base-Base interactions energy: -274.055 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.247 local terms energy: -136.526054 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -425.443407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.443407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.518689 (E_RNA) where: Base-Base interactions energy: -295.579 where: short stacking energy: -128.863 Base-Backbone interact. energy: 1.441 local terms energy: -131.380387 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -41.193 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: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -419.428880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.428880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.773653 (E_RNA) where: Base-Base interactions energy: -277.670 where: short stacking energy: -122.859 Base-Backbone interact. energy: -0.319 local terms energy: -141.784196 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -366.774725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.774725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.500054 (E_RNA) where: Base-Base interactions energy: -233.559 where: short stacking energy: -129.249 Base-Backbone interact. energy: -1.032 local terms energy: -132.909623 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -35.667 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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -357.886387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.886387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.304448 (E_RNA) where: Base-Base interactions energy: -236.762 where: short stacking energy: -107.851 Base-Backbone interact. energy: -0.125 local terms energy: -121.417127 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -349.042987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.042987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.960011 (E_RNA) where: Base-Base interactions energy: -224.274 where: short stacking energy: -104.511 Base-Backbone interact. energy: -0.088 local terms energy: -126.597605 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 1.917 (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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -479.087234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.087234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.442359 (E_RNA) where: Base-Base interactions energy: -334.701 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.389 local terms energy: -144.351585 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -472.247652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.247652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.508258 (E_RNA) where: Base-Base interactions energy: -325.396 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.299 local terms energy: -146.813582 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -39.405 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: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -468.209889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.209889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.480461 (E_RNA) where: Base-Base interactions energy: -320.429 where: short stacking energy: -141.186 Base-Backbone interact. energy: -0.123 local terms energy: -147.928506 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -42.531 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: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -458.176396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.176396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.568427 (E_RNA) where: Base-Base interactions energy: -323.187 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.014 local terms energy: -137.366966 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -406.225715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.225715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.484483 (E_RNA) where: Base-Base interactions energy: -279.462 where: short stacking energy: -129.792 Base-Backbone interact. energy: -0.156 local terms energy: -126.866623 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -35.063 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: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -403.970092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.970092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.652034 (E_RNA) where: Base-Base interactions energy: -262.850 where: short stacking energy: -122.968 Base-Backbone interact. energy: -0.005 local terms energy: -141.796934 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -386.928277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.928277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.593330 (E_RNA) where: Base-Base interactions energy: -258.882 where: short stacking energy: -118.052 Base-Backbone interact. energy: -1.285 local terms energy: -127.426126 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -369.124045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.124045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.548452 (E_RNA) where: Base-Base interactions energy: -244.898 where: short stacking energy: -115.900 Base-Backbone interact. energy: -0.048 local terms energy: -124.602838 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -361.912574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.912574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.496505 (E_RNA) where: Base-Base interactions energy: -244.996 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.865 local terms energy: -118.635746 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -30.584 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: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -362.895740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.895740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.096691 (E_RNA) where: Base-Base interactions energy: -245.412 where: short stacking energy: -116.154 Base-Backbone interact. energy: -1.488 local terms energy: -116.196292 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -477.659169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.659169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.807746 (E_RNA) where: Base-Base interactions energy: -327.589 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.798 local terms energy: -149.421223 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -37.916 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: 108 Temperature: 0.950000 Total energy: -471.433461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.433461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.716759 (E_RNA) where: Base-Base interactions energy: -328.052 where: short stacking energy: -134.236 Base-Backbone interact. energy: -0.710 local terms energy: -142.954819 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -464.385817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.385817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.579156 (E_RNA) where: Base-Base interactions energy: -322.971 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.485 local terms energy: -141.122773 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -450.137907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.137907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.325724 (E_RNA) where: Base-Base interactions energy: -309.697 where: short stacking energy: -147.426 Base-Backbone interact. energy: -0.002 local terms energy: -140.627246 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -425.648100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.648100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.042742 (E_RNA) where: Base-Base interactions energy: -284.788 where: short stacking energy: -131.519 Base-Backbone interact. energy: -0.411 local terms energy: -141.843413 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -385.156994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.156994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.567031 (E_RNA) where: Base-Base interactions energy: -261.597 where: short stacking energy: -110.833 Base-Backbone interact. energy: -0.180 local terms energy: -123.790029 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -380.365998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.365998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.747743 (E_RNA) where: Base-Base interactions energy: -261.974 where: short stacking energy: -121.440 Base-Backbone interact. energy: -0.522 local terms energy: -118.252014 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -36.034 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: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -381.159224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.159224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.392722 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -125.057 Base-Backbone interact. energy: 0.323 local terms energy: -127.038144 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -361.048914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.048914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.025253 (E_RNA) where: Base-Base interactions energy: -238.352 where: short stacking energy: -122.115 Base-Backbone interact. energy: -0.297 local terms energy: -123.375516 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -361.759840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.759840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.516813 (E_RNA) where: Base-Base interactions energy: -246.228 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.179 local terms energy: -116.110120 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -11.178 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -478.148014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.148014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.634644 (E_RNA) where: Base-Base interactions energy: -326.217 where: short stacking energy: -136.195 Base-Backbone interact. energy: -0.680 local terms energy: -151.737363 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -39.698 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -455.059417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.059417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.269500 (E_RNA) where: Base-Base interactions energy: -314.166 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.082 local terms energy: -141.020976 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -43.229 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -468.885226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.885226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.047092 (E_RNA) where: Base-Base interactions energy: -329.814 where: short stacking energy: -133.155 Base-Backbone interact. energy: -0.323 local terms energy: -138.909577 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -37.296 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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -443.160189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.160189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.199238 (E_RNA) where: Base-Base interactions energy: -298.023 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.099 local terms energy: -145.077516 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -46.557 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: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -449.321758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.321758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.732505 (E_RNA) where: Base-Base interactions energy: -307.651 where: short stacking energy: -140.394 Base-Backbone interact. energy: -0.437 local terms energy: -141.644551 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -389.738139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.738139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.494248 (E_RNA) where: Base-Base interactions energy: -267.154 where: short stacking energy: -123.475 Base-Backbone interact. energy: -0.689 local terms energy: -124.651064 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -33.758 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -393.168296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.168296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.307545 (E_RNA) where: Base-Base interactions energy: -263.718 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.018 local terms energy: -129.571216 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -357.306016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.306016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.698121 (E_RNA) where: Base-Base interactions energy: -230.955 where: short stacking energy: -107.874 Base-Backbone interact. energy: -1.382 local terms energy: -125.361891 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -27.404 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -350.352323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.352323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.430234 (E_RNA) where: Base-Base interactions energy: -253.862 where: short stacking energy: -107.134 Base-Backbone interact. energy: 0.032 local terms energy: -96.600483 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -24.547 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: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -339.781846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.781846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.205080 (E_RNA) where: Base-Base interactions energy: -230.068 where: short stacking energy: -108.747 Base-Backbone interact. energy: -0.204 local terms energy: -109.933247 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -31.578 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: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -478.949305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.949305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.145075 (E_RNA) where: Base-Base interactions energy: -325.857 where: short stacking energy: -143.908 Base-Backbone interact. energy: -0.673 local terms energy: -152.614637 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -450.005735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.005735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.164932 (E_RNA) where: Base-Base interactions energy: -302.067 where: short stacking energy: -133.864 Base-Backbone interact. energy: -0.179 local terms energy: -147.919089 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -450.530769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.530769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.779349 (E_RNA) where: Base-Base interactions energy: -298.299 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.036 local terms energy: -152.443993 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -45.165 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: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -459.963440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.963440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.061091 (E_RNA) where: Base-Base interactions energy: -330.930 where: short stacking energy: -142.931 Base-Backbone interact. energy: -1.328 local terms energy: -127.803017 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -38.036 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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -427.985839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.985839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.266609 (E_RNA) where: Base-Base interactions energy: -291.816 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.187 local terms energy: -136.263873 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -42.862 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -398.275751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.275751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.668103 (E_RNA) where: Base-Base interactions energy: -269.398 where: short stacking energy: -116.911 Base-Backbone interact. energy: 0.130 local terms energy: -129.399718 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -390.581661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.581661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.038823 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -126.033 Base-Backbone interact. energy: -0.100 local terms energy: -134.307307 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -364.979810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.979810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.046245 (E_RNA) where: Base-Base interactions energy: -247.431 where: short stacking energy: -108.934 Base-Backbone interact. energy: -0.706 local terms energy: -116.908870 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -33.313 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: 110 Temperature: 1.300000 Total energy: -387.580993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.580993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.233173 (E_RNA) where: Base-Base interactions energy: -267.221 where: short stacking energy: -111.544 Base-Backbone interact. energy: -0.539 local terms energy: -120.473679 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -337.772799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.772799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.838560 (E_RNA) where: Base-Base interactions energy: -221.304 where: short stacking energy: -108.444 Base-Backbone interact. energy: 0.386 local terms energy: -117.920222 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -475.061956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.061956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.144806 (E_RNA) where: Base-Base interactions energy: -333.629 where: short stacking energy: -143.230 Base-Backbone interact. energy: -0.078 local terms energy: -141.437499 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -477.993471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.993471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.099435 (E_RNA) where: Base-Base interactions energy: -323.192 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.570 local terms energy: -154.337794 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -456.833020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.833020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.102180 (E_RNA) where: Base-Base interactions energy: -306.751 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.489 local terms energy: -149.862092 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -44.825 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: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -448.188026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.188026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.374619 (E_RNA) where: Base-Base interactions energy: -310.861 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.060 local terms energy: -138.453804 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -458.164148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.164148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.415856 (E_RNA) where: Base-Base interactions energy: -322.986 where: short stacking energy: -128.775 Base-Backbone interact. energy: 0.502 local terms energy: -135.932229 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -392.970677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.970677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.298449 (E_RNA) where: Base-Base interactions energy: -273.846 where: short stacking energy: -117.662 Base-Backbone interact. energy: -1.064 local terms energy: -118.388514 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -34.485 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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -386.400134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.400134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.876489 (E_RNA) where: Base-Base interactions energy: -271.072 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.424 local terms energy: -116.380265 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -366.649452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.649452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.722786 (E_RNA) where: Base-Base interactions energy: -246.516 where: short stacking energy: -113.511 Base-Backbone interact. energy: -0.359 local terms energy: -119.847652 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -366.434755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.434755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.206518 (E_RNA) where: Base-Base interactions energy: -249.471 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.247 local terms energy: -117.488111 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -360.536355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.536355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.093645 (E_RNA) where: Base-Base interactions energy: -237.739 where: short stacking energy: -109.728 Base-Backbone interact. energy: -0.009 local terms energy: -124.345429 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -483.319882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.319882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.426117 (E_RNA) where: Base-Base interactions energy: -325.068 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.223 local terms energy: -158.135061 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -467.333773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.333773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.419491 (E_RNA) where: Base-Base interactions energy: -330.093 where: short stacking energy: -146.694 Base-Backbone interact. energy: -0.688 local terms energy: -136.638752 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -35.196 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -441.002766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.002766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.952740 (E_RNA) where: Base-Base interactions energy: -286.835 where: short stacking energy: -131.642 Base-Backbone interact. energy: -0.824 local terms energy: -155.293546 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -449.065722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.065722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.098951 (E_RNA) where: Base-Base interactions energy: -304.284 where: short stacking energy: -142.938 Base-Backbone interact. energy: -0.005 local terms energy: -144.809594 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -44.654 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: 112 Temperature: 1.100000 Total energy: -459.219711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.219711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.458382 (E_RNA) where: Base-Base interactions energy: -306.888 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.151 local terms energy: -152.418469 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -38.541 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: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -369.382961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.382961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.865097 (E_RNA) where: Base-Base interactions energy: -248.858 where: short stacking energy: -103.939 Base-Backbone interact. energy: 0.955 local terms energy: -121.962187 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -24.327 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: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -382.344184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.344184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.847270 (E_RNA) where: Base-Base interactions energy: -267.427 where: short stacking energy: -118.393 Base-Backbone interact. energy: -0.711 local terms energy: -116.709734 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -34.939 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: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -381.126424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.126424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.370036 (E_RNA) where: Base-Base interactions energy: -252.089 where: short stacking energy: -120.372 Base-Backbone interact. energy: -0.306 local terms energy: -128.974693 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -33.567 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: 112 Temperature: 1.300000 Total energy: -366.777970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.777970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.976172 (E_RNA) where: Base-Base interactions energy: -237.230 where: short stacking energy: -110.703 Base-Backbone interact. energy: -0.045 local terms energy: -129.701416 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -387.446637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.446637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.819421 (E_RNA) where: Base-Base interactions energy: -265.288 where: short stacking energy: -111.437 Base-Backbone interact. energy: -0.827 local terms energy: -121.704535 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -31.829 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: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -481.251586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.251586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.362433 (E_RNA) where: Base-Base interactions energy: -334.277 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.078 local terms energy: -147.007688 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -41.010 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -468.908829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.908829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.158897 (E_RNA) where: Base-Base interactions energy: -323.749 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.050 local terms energy: -145.359337 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -457.951552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.951552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.480477 (E_RNA) where: Base-Base interactions energy: -318.012 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.004 local terms energy: -140.464458 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -452.288098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.288098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.661497 (E_RNA) where: Base-Base interactions energy: -317.581 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.231 local terms energy: -134.848890 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -37.749 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: 113 Temperature: 1.100000 Total energy: -446.026143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.026143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.385061 (E_RNA) where: Base-Base interactions energy: -304.472 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.005 local terms energy: -141.908401 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.359 (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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -420.964962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.964962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.388563 (E_RNA) where: Base-Base interactions energy: -292.693 where: short stacking energy: -122.917 Base-Backbone interact. energy: -0.526 local terms energy: -130.169008 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -379.939934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.939934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.493258 (E_RNA) where: Base-Base interactions energy: -264.262 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.030 local terms energy: -116.201169 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -370.364851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.364851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.783575 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -110.719 Base-Backbone interact. energy: -0.350 local terms energy: -114.009601 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -347.675255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.675255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.086743 (E_RNA) where: Base-Base interactions energy: -250.996 where: short stacking energy: -113.775 Base-Backbone interact. energy: -0.686 local terms energy: -97.404617 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -346.026719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.026719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.083800 (E_RNA) where: Base-Base interactions energy: -234.016 where: short stacking energy: -111.615 Base-Backbone interact. energy: 0.206 local terms energy: -112.274015 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -28.078 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -487.715827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.715827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.728813 (E_RNA) where: Base-Base interactions energy: -333.206 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.329 local terms energy: -154.193763 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -41.457 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: 114 Temperature: 0.950000 Total energy: -471.772267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.772267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.905163 (E_RNA) where: Base-Base interactions energy: -330.923 where: short stacking energy: -139.774 Base-Backbone interact. energy: -0.386 local terms energy: -140.596628 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -39.890 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: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -464.493408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.493408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.590640 (E_RNA) where: Base-Base interactions energy: -326.765 where: short stacking energy: -134.520 Base-Backbone interact. energy: -0.200 local terms energy: -137.625795 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -447.220419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.220419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.795691 (E_RNA) where: Base-Base interactions energy: -308.034 where: short stacking energy: -140.237 Base-Backbone interact. energy: -0.975 local terms energy: -139.786576 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -43.244 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -444.765344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.765344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.217338 (E_RNA) where: Base-Base interactions energy: -310.024 where: short stacking energy: -132.403 Base-Backbone interact. energy: -0.558 local terms energy: -134.634914 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -36.635 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -440.201264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.201264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.088754 (E_RNA) where: Base-Base interactions energy: -304.093 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.133 local terms energy: -137.863453 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -374.146254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.146254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.924967 (E_RNA) where: Base-Base interactions energy: -248.939 where: short stacking energy: -118.341 Base-Backbone interact. energy: 0.503 local terms energy: -126.488472 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -381.173390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.173390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.251901 (E_RNA) where: Base-Base interactions energy: -259.986 where: short stacking energy: -122.888 Base-Backbone interact. energy: -0.929 local terms energy: -120.337459 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -34.838 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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -364.757076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.757076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.017950 (E_RNA) where: Base-Base interactions energy: -246.109 where: short stacking energy: -107.105 Base-Backbone interact. energy: 0.163 local terms energy: -121.072198 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 2.261 (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: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -380.574551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.574551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.586964 (E_RNA) where: Base-Base interactions energy: -260.720 where: short stacking energy: -121.381 Base-Backbone interact. energy: -0.160 local terms energy: -120.707472 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -477.250557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.250557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.262462 (E_RNA) where: Base-Base interactions energy: -325.652 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.154 local terms energy: -151.456479 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -479.410942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.410942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.680877 (E_RNA) where: Base-Base interactions energy: -337.582 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.530 local terms energy: -141.568919 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -459.389137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.389137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.474453 (E_RNA) where: Base-Base interactions energy: -318.107 where: short stacking energy: -139.695 Base-Backbone interact. energy: -0.275 local terms energy: -141.092714 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -40.671 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -447.166012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.166012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.492299 (E_RNA) where: Base-Base interactions energy: -306.352 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.416 local terms energy: -140.723660 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -435.754744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.754744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.374688 (E_RNA) where: Base-Base interactions energy: -299.401 where: short stacking energy: -140.563 Base-Backbone interact. energy: -0.168 local terms energy: -138.805868 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -425.291064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.291064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.481675 (E_RNA) where: Base-Base interactions energy: -293.721 where: short stacking energy: -142.172 Base-Backbone interact. energy: -0.291 local terms energy: -131.469345 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -41.711 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: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -379.813080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.813080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.223147 (E_RNA) where: Base-Base interactions energy: -244.022 where: short stacking energy: -116.219 Base-Backbone interact. energy: 0.482 local terms energy: -136.683521 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -355.554918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.554918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.089277 (E_RNA) where: Base-Base interactions energy: -235.851 where: short stacking energy: -106.607 Base-Backbone interact. energy: -0.283 local terms energy: -120.955059 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -373.130480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.130480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.434899 (E_RNA) where: Base-Base interactions energy: -242.397 where: short stacking energy: -115.251 Base-Backbone interact. energy: 0.699 local terms energy: -131.736865 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -32.338 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: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -362.406653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.406653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.822797 (E_RNA) where: Base-Base interactions energy: -255.088 where: short stacking energy: -113.255 Base-Backbone interact. energy: -0.021 local terms energy: -107.713338 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -37.961 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: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -475.708162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.708162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.872290 (E_RNA) where: Base-Base interactions energy: -337.614 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.151 local terms energy: -138.106849 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -471.489228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.489228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.662980 (E_RNA) where: Base-Base interactions energy: -317.364 where: short stacking energy: -136.037 Base-Backbone interact. energy: 1.492 local terms energy: -155.791576 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -463.029091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.029091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.194081 (E_RNA) where: Base-Base interactions energy: -321.977 where: short stacking energy: -141.492 Base-Backbone interact. energy: 2.220 local terms energy: -143.436409 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -39.750 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: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -450.308056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.308056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.398475 (E_RNA) where: Base-Base interactions energy: -314.865 where: short stacking energy: -133.085 Base-Backbone interact. energy: 0.006 local terms energy: -135.540141 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -37.395 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: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -421.579350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.579350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.044943 (E_RNA) where: Base-Base interactions energy: -282.225 where: short stacking energy: -128.719 Base-Backbone interact. energy: -0.188 local terms energy: -139.631402 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -445.194653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.194653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.499842 (E_RNA) where: Base-Base interactions energy: -304.614 where: short stacking energy: -145.958 Base-Backbone interact. energy: -0.608 local terms energy: -140.277649 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -43.983 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: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -375.360825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.360825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.779156 (E_RNA) where: Base-Base interactions energy: -243.367 where: short stacking energy: -109.776 Base-Backbone interact. energy: -0.440 local terms energy: -131.971644 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -347.183625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.183625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.472201 (E_RNA) where: Base-Base interactions energy: -231.342 where: short stacking energy: -105.048 Base-Backbone interact. energy: 1.306 local terms energy: -118.436180 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -359.326325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.326325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.072647 (E_RNA) where: Base-Base interactions energy: -244.345 where: short stacking energy: -113.517 Base-Backbone interact. energy: 1.242 local terms energy: -116.969462 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -338.652525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.652525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.233011 (E_RNA) where: Base-Base interactions energy: -231.679 where: short stacking energy: -105.046 Base-Backbone interact. energy: 0.851 local terms energy: -108.405211 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -475.314364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.314364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.511840 (E_RNA) where: Base-Base interactions energy: -336.115 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.235 local terms energy: -139.161765 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -468.102524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.102524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.429665 (E_RNA) where: Base-Base interactions energy: -317.713 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.804 local terms energy: -149.912551 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -40.116 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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -463.852465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.852465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.100661 (E_RNA) where: Base-Base interactions energy: -323.324 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.586 local terms energy: -140.190649 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -455.597954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.597954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.655590 (E_RNA) where: Base-Base interactions energy: -321.055 where: short stacking energy: -128.164 Base-Backbone interact. energy: 0.010 local terms energy: -134.610634 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -423.672495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.672495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.802104 (E_RNA) where: Base-Base interactions energy: -283.484 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.266 local terms energy: -140.051907 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -40.275 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -424.128148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.128148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.823935 (E_RNA) where: Base-Base interactions energy: -284.910 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.355 local terms energy: -139.559035 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -396.616276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.616276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.834220 (E_RNA) where: Base-Base interactions energy: -264.240 where: short stacking energy: -122.272 Base-Backbone interact. energy: -0.796 local terms energy: -131.798071 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -33.917 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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -368.349446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.349446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.773827 (E_RNA) where: Base-Base interactions energy: -247.967 where: short stacking energy: -125.637 Base-Backbone interact. energy: -0.122 local terms energy: -120.684801 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -346.300179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.300179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.605980 (E_RNA) where: Base-Base interactions energy: -241.422 where: short stacking energy: -114.956 Base-Backbone interact. energy: -0.526 local terms energy: -104.658194 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -30.640 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: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -346.082435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.082435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.030692 (E_RNA) where: Base-Base interactions energy: -229.004 where: short stacking energy: -102.188 Base-Backbone interact. energy: -1.004 local terms energy: -121.023440 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -488.717199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.717199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.841401 (E_RNA) where: Base-Base interactions energy: -347.085 where: short stacking energy: -143.082 Base-Backbone interact. energy: -0.261 local terms energy: -141.495374 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -37.840 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -472.792156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.792156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.015915 (E_RNA) where: Base-Base interactions energy: -323.533 where: short stacking energy: -134.570 Base-Backbone interact. energy: -1.847 local terms energy: -147.636111 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -40.066 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: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -463.995093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.995093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.001635 (E_RNA) where: Base-Base interactions energy: -319.357 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.033 local terms energy: -144.611336 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -464.204993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.204993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.327979 (E_RNA) where: Base-Base interactions energy: -325.489 where: short stacking energy: -139.921 Base-Backbone interact. energy: -0.166 local terms energy: -138.673217 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -442.622642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.622642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.765325 (E_RNA) where: Base-Base interactions energy: -300.866 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.009 local terms energy: -143.890341 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -409.056154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.056154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275496 (E_RNA) where: Base-Base interactions energy: -283.977 where: short stacking energy: -122.082 Base-Backbone interact. energy: -0.157 local terms energy: -125.141584 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -368.276467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.276467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.459884 (E_RNA) where: Base-Base interactions energy: -248.343 where: short stacking energy: -119.421 Base-Backbone interact. energy: -0.724 local terms energy: -119.392669 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -365.118888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.118888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.239974 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.546 local terms energy: -112.744514 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -33.444 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: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -338.350893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.350893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.758638 (E_RNA) where: Base-Base interactions energy: -230.841 where: short stacking energy: -108.776 Base-Backbone interact. energy: 0.132 local terms energy: -108.049753 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -346.182219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.182219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.631116 (E_RNA) where: Base-Base interactions energy: -238.070 where: short stacking energy: -94.843 Base-Backbone interact. energy: 1.522 local terms energy: -111.082580 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -470.508764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.508764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.606251 (E_RNA) where: Base-Base interactions energy: -322.742 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.121 local terms energy: -147.743692 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -39.371 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -465.454021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.454021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541329 (E_RNA) where: Base-Base interactions energy: -320.489 where: short stacking energy: -136.713 Base-Backbone interact. energy: -1.266 local terms energy: -143.785893 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -457.516029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.516029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.621662 (E_RNA) where: Base-Base interactions energy: -310.394 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.791 local terms energy: -146.436632 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -451.938035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.938035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.052813 (E_RNA) where: Base-Base interactions energy: -314.403 where: short stacking energy: -137.899 Base-Backbone interact. energy: 1.252 local terms energy: -138.902236 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -434.272093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.272093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.800231 (E_RNA) where: Base-Base interactions energy: -293.962 where: short stacking energy: -134.167 Base-Backbone interact. energy: -0.304 local terms energy: -140.533601 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -408.740353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.740353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.000198 (E_RNA) where: Base-Base interactions energy: -276.058 where: short stacking energy: -116.773 Base-Backbone interact. energy: 0.257 local terms energy: -133.199903 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -40.288 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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -386.177630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.177630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.175340 (E_RNA) where: Base-Base interactions energy: -268.567 where: short stacking energy: -106.775 Base-Backbone interact. energy: -0.274 local terms energy: -119.334399 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -358.683798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.683798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.147718 (E_RNA) where: Base-Base interactions energy: -236.267 where: short stacking energy: -115.327 Base-Backbone interact. energy: -0.170 local terms energy: -122.710520 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -361.787128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.787128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.204171 (E_RNA) where: Base-Base interactions energy: -251.292 where: short stacking energy: -113.429 Base-Backbone interact. energy: 0.777 local terms energy: -112.689003 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -337.772541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.772541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.912788 (E_RNA) where: Base-Base interactions energy: -220.671 where: short stacking energy: -100.159 Base-Backbone interact. energy: -1.314 local terms energy: -115.927888 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -475.723813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.723813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.731222 (E_RNA) where: Base-Base interactions energy: -325.576 where: short stacking energy: -143.460 Base-Backbone interact. energy: -0.185 local terms energy: -149.969552 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -40.296 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: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -461.302539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.302539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.587676 (E_RNA) where: Base-Base interactions energy: -318.076 where: short stacking energy: -140.202 Base-Backbone interact. energy: -0.258 local terms energy: -143.254474 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -40.347 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: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -461.406853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.406853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.587468 (E_RNA) where: Base-Base interactions energy: -324.330 where: short stacking energy: -135.094 Base-Backbone interact. energy: -1.096 local terms energy: -136.161568 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -449.041221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.041221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.168229 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -126.645 Base-Backbone interact. energy: -0.155 local terms energy: -139.518625 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -443.691375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.691375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.472860 (E_RNA) where: Base-Base interactions energy: -307.384 where: short stacking energy: -123.566 Base-Backbone interact. energy: 0.359 local terms energy: -138.447734 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -39.741 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: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -418.958356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.958356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.087117 (E_RNA) where: Base-Base interactions energy: -281.961 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.172 local terms energy: -136.954511 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -44.808 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: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -384.415413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.415413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.875670 (E_RNA) where: Base-Base interactions energy: -254.281 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.403 local terms energy: -130.191232 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -358.984811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.984811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.079107 (E_RNA) where: Base-Base interactions energy: -250.949 where: short stacking energy: -116.772 Base-Backbone interact. energy: -0.396 local terms energy: -109.734414 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -355.239433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.239433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.727162 (E_RNA) where: Base-Base interactions energy: -243.567 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.238 local terms energy: -111.921833 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -32.890 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -356.500938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.500938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.781507 (E_RNA) where: Base-Base interactions energy: -235.185 where: short stacking energy: -105.152 Base-Backbone interact. energy: -0.518 local terms energy: -123.078239 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -31.838 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: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -473.116907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.116907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.232275 (E_RNA) where: Base-Base interactions energy: -332.738 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.329 local terms energy: -140.165661 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -36.908 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -455.178780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.178780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.314969 (E_RNA) where: Base-Base interactions energy: -310.441 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.461 local terms energy: -144.412638 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -45.790 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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -450.730337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.730337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.945522 (E_RNA) where: Base-Base interactions energy: -307.689 where: short stacking energy: -145.530 Base-Backbone interact. energy: -0.166 local terms energy: -143.090814 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -462.570253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.570253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.853754 (E_RNA) where: Base-Base interactions energy: -310.386 where: short stacking energy: -124.730 Base-Backbone interact. energy: 0.931 local terms energy: -153.398724 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -42.866 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: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -413.603400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.603400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.730800 (E_RNA) where: Base-Base interactions energy: -285.598 where: short stacking energy: -125.580 Base-Backbone interact. energy: -0.993 local terms energy: -127.139957 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -35.460 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -426.185745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.185745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.234654 (E_RNA) where: Base-Base interactions energy: -287.765 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.002 local terms energy: -138.468053 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -42.909 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: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -391.907186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.907186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.266069 (E_RNA) where: Base-Base interactions energy: -257.679 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.176 local terms energy: -134.411810 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.359 (S_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: 121 Temperature: 1.250000 Total energy: -386.312375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.312375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.985552 (E_RNA) where: Base-Base interactions energy: -255.970 where: short stacking energy: -126.702 Base-Backbone interact. energy: -1.091 local terms energy: -129.924475 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -363.578334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.578334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.441719 (E_RNA) where: Base-Base interactions energy: -251.615 where: short stacking energy: -107.536 Base-Backbone interact. energy: -1.645 local terms energy: -112.181802 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -338.065777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.065777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.147375 (E_RNA) where: Base-Base interactions energy: -221.693 where: short stacking energy: -106.511 Base-Backbone interact. energy: 3.060 local terms energy: -119.515172 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -479.376559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.376559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.465915 (E_RNA) where: Base-Base interactions energy: -325.176 where: short stacking energy: -134.088 Base-Backbone interact. energy: -0.201 local terms energy: -154.088269 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -39.074 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -473.253453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.253453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.303733 (E_RNA) where: Base-Base interactions energy: -328.005 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.153 local terms energy: -146.145803 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -455.310087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.310087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.132146 (E_RNA) where: Base-Base interactions energy: -309.757 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.583 local terms energy: -145.791940 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -439.903899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.903899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.566233 (E_RNA) where: Base-Base interactions energy: -293.646 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.009 local terms energy: -147.910794 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -444.102451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.102451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.602864 (E_RNA) where: Base-Base interactions energy: -305.595 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.008 local terms energy: -138.999911 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -43.795 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -437.455417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.455417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.644716 (E_RNA) where: Base-Base interactions energy: -302.226 where: short stacking energy: -123.698 Base-Backbone interact. energy: -0.248 local terms energy: -135.170863 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -38.904 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: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -397.097184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.097184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.504958 (E_RNA) where: Base-Base interactions energy: -274.027 where: short stacking energy: -116.641 Base-Backbone interact. energy: 1.301 local terms energy: -125.779199 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -369.923015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.923015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.825675 (E_RNA) where: Base-Base interactions energy: -256.549 where: short stacking energy: -122.845 Base-Backbone interact. energy: -0.005 local terms energy: -115.271896 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -358.020191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.020191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.874228 (E_RNA) where: Base-Base interactions energy: -239.176 where: short stacking energy: -109.691 Base-Backbone interact. energy: -0.828 local terms energy: -119.870129 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -353.614372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.614372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.002021 (E_RNA) where: Base-Base interactions energy: -240.000 where: short stacking energy: -103.839 Base-Backbone interact. energy: -0.251 local terms energy: -113.751140 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -477.826223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.826223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.913598 (E_RNA) where: Base-Base interactions energy: -334.717 where: short stacking energy: -143.179 Base-Backbone interact. energy: -0.180 local terms energy: -143.016979 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -460.297428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.297428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.443090 (E_RNA) where: Base-Base interactions energy: -319.959 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.133 local terms energy: -140.351564 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -448.274554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.274554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.525643 (E_RNA) where: Base-Base interactions energy: -303.540 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.467 local terms energy: -144.518983 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -44.164 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: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -446.549312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.549312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.011096 (E_RNA) where: Base-Base interactions energy: -299.316 where: short stacking energy: -142.083 Base-Backbone interact. energy: -0.127 local terms energy: -147.567850 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -441.896086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.896086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.226830 (E_RNA) where: Base-Base interactions energy: -302.044 where: short stacking energy: -144.913 Base-Backbone interact. energy: -0.038 local terms energy: -140.144747 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -44.003 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: 123 Temperature: 1.150000 Total energy: -408.394596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.394596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.699257 (E_RNA) where: Base-Base interactions energy: -277.687 where: short stacking energy: -131.086 Base-Backbone interact. energy: 1.352 local terms energy: -132.364236 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -35.145 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -391.244799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.244799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.384675 (E_RNA) where: Base-Base interactions energy: -267.871 where: short stacking energy: -111.921 Base-Backbone interact. energy: -0.377 local terms energy: -124.136434 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -31.956 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -382.582320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.582320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.769700 (E_RNA) where: Base-Base interactions energy: -255.875 where: short stacking energy: -110.672 Base-Backbone interact. energy: -0.742 local terms energy: -128.152441 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -35.444 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -365.436924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.436924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.638638 (E_RNA) where: Base-Base interactions energy: -247.816 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.155 local terms energy: -117.667834 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -331.253443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.253443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.602057 (E_RNA) where: Base-Base interactions energy: -224.497 where: short stacking energy: -100.380 Base-Backbone interact. energy: -0.411 local terms energy: -106.694489 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -27.269 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: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -466.375811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.375811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.428412 (E_RNA) where: Base-Base interactions energy: -312.377 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.015 local terms energy: -154.036241 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -46.919 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -477.599717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.599717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.762043 (E_RNA) where: Base-Base interactions energy: -338.824 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.459 local terms energy: -138.479536 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -37.378 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: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -438.229555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.229555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.475279 (E_RNA) where: Base-Base interactions energy: -298.119 where: short stacking energy: -136.624 Base-Backbone interact. energy: -0.078 local terms energy: -140.278006 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -41.816 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -445.064497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.064497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.168670 (E_RNA) where: Base-Base interactions energy: -304.586 where: short stacking energy: -152.719 Base-Backbone interact. energy: -0.670 local terms energy: -139.911946 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -443.518621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.518621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.586941 (E_RNA) where: Base-Base interactions energy: -304.032 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.856 local terms energy: -138.699441 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -44.536 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: 124 Temperature: 1.150000 Total energy: -406.306992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.306992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.547094 (E_RNA) where: Base-Base interactions energy: -276.090 where: short stacking energy: -131.472 Base-Backbone interact. energy: -0.661 local terms energy: -129.796803 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -40.093 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -379.982910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.982910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.028012 (E_RNA) where: Base-Base interactions energy: -251.670 where: short stacking energy: -118.089 Base-Backbone interact. energy: -0.393 local terms energy: -127.964959 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -30.090 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: 124 Temperature: 1.250000 Total energy: -387.077480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.077480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.252888 (E_RNA) where: Base-Base interactions energy: -265.223 where: short stacking energy: -116.254 Base-Backbone interact. energy: 0.796 local terms energy: -122.826114 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -32.360 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: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -369.989306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.989306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.761287 (E_RNA) where: Base-Base interactions energy: -249.812 where: short stacking energy: -116.160 Base-Backbone interact. energy: -0.589 local terms energy: -120.359753 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -340.342385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.342385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.315931 (E_RNA) where: Base-Base interactions energy: -230.651 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.133 local terms energy: -110.531953 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -463.541720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.541720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.553040 (E_RNA) where: Base-Base interactions energy: -307.333 where: short stacking energy: -140.044 Base-Backbone interact. energy: -0.295 local terms energy: -155.924770 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -454.105001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.105001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.189730 (E_RNA) where: Base-Base interactions energy: -305.525 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.288 local terms energy: -148.377015 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -458.891429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.891429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.380335 (E_RNA) where: Base-Base interactions energy: -323.489 where: short stacking energy: -140.944 Base-Backbone interact. energy: -0.087 local terms energy: -135.804013 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -39.519 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: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -457.028702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.028702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.216016 (E_RNA) where: Base-Base interactions energy: -304.295 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.281 local terms energy: -152.640782 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -416.466961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.466961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.586742 (E_RNA) where: Base-Base interactions energy: -278.243 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.015 local terms energy: -138.328658 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -38.945 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: 125 Temperature: 1.150000 Total energy: -407.375987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.375987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.812758 (E_RNA) where: Base-Base interactions energy: -280.175 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.039 local terms energy: -128.598259 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -429.296304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.296304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.706036 (E_RNA) where: Base-Base interactions energy: -288.984 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.490 local terms energy: -140.232954 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -407.272321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.272321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.473554 (E_RNA) where: Base-Base interactions energy: -283.110 where: short stacking energy: -128.136 Base-Backbone interact. energy: -0.225 local terms energy: -124.138304 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -356.872606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.872606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.364572 (E_RNA) where: Base-Base interactions energy: -238.374 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.247 local terms energy: -118.744054 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -329.639925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.639925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.143021 (E_RNA) where: Base-Base interactions energy: -219.416 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.434 local terms energy: -110.292705 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -470.731781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.731781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.077806 (E_RNA) where: Base-Base interactions energy: -316.350 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.054 local terms energy: -154.674228 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -41.926 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: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -461.781350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.781350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.142087 (E_RNA) where: Base-Base interactions energy: -310.896 where: short stacking energy: -154.433 Base-Backbone interact. energy: 0.519 local terms energy: -151.765334 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -467.949981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.949981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.187539 (E_RNA) where: Base-Base interactions energy: -330.028 where: short stacking energy: -143.138 Base-Backbone interact. energy: -0.687 local terms energy: -137.472746 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -447.134256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.134256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.494191 (E_RNA) where: Base-Base interactions energy: -299.519 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.596 local terms energy: -147.379630 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -43.797 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -430.332678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.332678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.527972 (E_RNA) where: Base-Base interactions energy: -294.631 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.320 local terms energy: -135.577157 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -41.991 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: 126 Temperature: 1.150000 Total energy: -386.079360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.079360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.275455 (E_RNA) where: Base-Base interactions energy: -261.662 where: short stacking energy: -128.058 Base-Backbone interact. energy: -1.134 local terms energy: -123.480127 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -393.822408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.822408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.595505 (E_RNA) where: Base-Base interactions energy: -262.580 where: short stacking energy: -125.633 Base-Backbone interact. energy: -0.130 local terms energy: -131.885273 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -390.530573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.530573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.858200 (E_RNA) where: Base-Base interactions energy: -257.372 where: short stacking energy: -124.782 Base-Backbone interact. energy: -0.005 local terms energy: -133.480774 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -38.730 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: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -361.691360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.691360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.628068 (E_RNA) where: Base-Base interactions energy: -247.287 where: short stacking energy: -111.141 Base-Backbone interact. energy: 10.899 local terms energy: -127.240675 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -25.013 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: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -341.122276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.122276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.223629 (E_RNA) where: Base-Base interactions energy: -224.757 where: short stacking energy: -96.501 Base-Backbone interact. energy: -0.168 local terms energy: -116.298923 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -464.273036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.273036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.535828 (E_RNA) where: Base-Base interactions energy: -314.142 where: short stacking energy: -134.331 Base-Backbone interact. energy: -0.409 local terms energy: -149.984623 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -41.776 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: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -469.512944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.512944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.688868 (E_RNA) where: Base-Base interactions energy: -323.828 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.139 local terms energy: -145.721492 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -462.352151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.352151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.467828 (E_RNA) where: Base-Base interactions energy: -325.790 where: short stacking energy: -139.988 Base-Backbone interact. energy: -1.213 local terms energy: -135.465086 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -39.249 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -451.957106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.957106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.104922 (E_RNA) where: Base-Base interactions energy: -313.545 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.078 local terms energy: -138.482436 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -430.128114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.128114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.182782 (E_RNA) where: Base-Base interactions energy: -288.718 where: short stacking energy: -131.873 Base-Backbone interact. energy: 0.231 local terms energy: -141.695402 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -380.623431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.623431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.895063 (E_RNA) where: Base-Base interactions energy: -251.033 where: short stacking energy: -116.754 Base-Backbone interact. energy: -0.900 local terms energy: -128.962386 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -377.071791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.071791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.220632 (E_RNA) where: Base-Base interactions energy: -253.985 where: short stacking energy: -118.011 Base-Backbone interact. energy: -0.040 local terms energy: -123.194840 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -380.454866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.454866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.545551 (E_RNA) where: Base-Base interactions energy: -268.841 where: short stacking energy: -116.841 Base-Backbone interact. energy: -0.964 local terms energy: -110.740553 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -369.745119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.745119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.462659 (E_RNA) where: Base-Base interactions energy: -253.832 where: short stacking energy: -120.679 Base-Backbone interact. energy: -0.001 local terms energy: -116.629553 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.718 (S_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: 127 Temperature: 1.350000 Total energy: -350.044593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.044593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.177157 (E_RNA) where: Base-Base interactions energy: -231.194 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.176 local terms energy: -118.807232 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -25.957 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -474.184870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.184870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.560851 (E_RNA) where: Base-Base interactions energy: -329.922 where: short stacking energy: -145.030 Base-Backbone interact. energy: -0.372 local terms energy: -144.266676 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -39.441 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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -457.010888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.010888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.059123 (E_RNA) where: Base-Base interactions energy: -307.288 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.077 local terms energy: -149.694864 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -41.678 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: 128 Temperature: 1.000000 Total energy: -431.455924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.455924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.623422 (E_RNA) where: Base-Base interactions energy: -301.900 where: short stacking energy: -131.676 Base-Backbone interact. energy: -0.408 local terms energy: -129.315374 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -447.932051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.932051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.442926 (E_RNA) where: Base-Base interactions energy: -309.655 where: short stacking energy: -128.780 Base-Backbone interact. energy: -0.382 local terms energy: -138.406303 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -424.380962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.380962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.898552 (E_RNA) where: Base-Base interactions energy: -283.722 where: short stacking energy: -109.980 Base-Backbone interact. energy: -2.085 local terms energy: -139.090949 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -372.917957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.917957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.289463 (E_RNA) where: Base-Base interactions energy: -244.703 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.134 local terms energy: -128.452561 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -377.349700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.349700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.773861 (E_RNA) where: Base-Base interactions energy: -248.524 where: short stacking energy: -106.280 Base-Backbone interact. energy: 0.673 local terms energy: -129.922981 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -32.151 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: 128 Temperature: 1.250000 Total energy: -379.770537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.770537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.209179 (E_RNA) where: Base-Base interactions energy: -254.302 where: short stacking energy: -117.584 Base-Backbone interact. energy: -0.042 local terms energy: -125.865064 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -361.849672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.849672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.884912 (E_RNA) where: Base-Base interactions energy: -259.787 where: short stacking energy: -101.505 Base-Backbone interact. energy: 0.978 local terms energy: -104.076167 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -356.473016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.473016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.994627 (E_RNA) where: Base-Base interactions energy: -235.989 where: short stacking energy: -109.293 Base-Backbone interact. energy: -0.506 local terms energy: -120.499507 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -24.183 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -481.981030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.981030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.359343 (E_RNA) where: Base-Base interactions energy: -338.310 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.696 local terms energy: -143.354097 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -445.112817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.112817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.231779 (E_RNA) where: Base-Base interactions energy: -305.319 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.688 local terms energy: -139.224809 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -34.291 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -456.412937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.412937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.179175 (E_RNA) where: Base-Base interactions energy: -316.594 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.014 local terms energy: -141.571001 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -458.072086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.072086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.433229 (E_RNA) where: Base-Base interactions energy: -320.559 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.563 local terms energy: -137.311214 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -425.938673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.938673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.041825 (E_RNA) where: Base-Base interactions energy: -287.385 where: short stacking energy: -120.451 Base-Backbone interact. energy: -0.176 local terms energy: -138.481436 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -390.868504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.868504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.246276 (E_RNA) where: Base-Base interactions energy: -258.828 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.076 local terms energy: -132.342847 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -395.537303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.537303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.458521 (E_RNA) where: Base-Base interactions energy: -271.917 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.170 local terms energy: -124.371536 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -38.382 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -376.924961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.924961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.087018 (E_RNA) where: Base-Base interactions energy: -255.478 where: short stacking energy: -119.869 Base-Backbone interact. energy: -0.019 local terms energy: -121.590168 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -370.849627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.849627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.062982 (E_RNA) where: Base-Base interactions energy: -243.123 where: short stacking energy: -110.126 Base-Backbone interact. energy: -0.512 local terms energy: -128.427774 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -332.793380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.793380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.090594 (E_RNA) where: Base-Base interactions energy: -225.431 where: short stacking energy: -100.080 Base-Backbone interact. energy: -0.787 local terms energy: -106.871804 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -480.804306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.804306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.850573 (E_RNA) where: Base-Base interactions energy: -332.758 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.730 local terms energy: -147.361982 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -454.551434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.551434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.661029 (E_RNA) where: Base-Base interactions energy: -304.532 where: short stacking energy: -129.708 Base-Backbone interact. energy: -1.307 local terms energy: -148.821440 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -42.496 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: 130 Temperature: 1.000000 Total energy: -450.335689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.335689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.595911 (E_RNA) where: Base-Base interactions energy: -315.074 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.007 local terms energy: -136.514914 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -441.355607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.355607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.486874 (E_RNA) where: Base-Base interactions energy: -300.257 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.698 local terms energy: -140.531365 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -411.452558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.452558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.716673 (E_RNA) where: Base-Base interactions energy: -289.471 where: short stacking energy: -135.687 Base-Backbone interact. energy: 0.867 local terms energy: -123.112994 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -386.739357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.739357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.955863 (E_RNA) where: Base-Base interactions energy: -244.547 where: short stacking energy: -114.122 Base-Backbone interact. energy: -0.771 local terms energy: -141.637583 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -400.898856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.898856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.565175 (E_RNA) where: Base-Base interactions energy: -286.346 where: short stacking energy: -127.272 Base-Backbone interact. energy: -0.667 local terms energy: -114.552632 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -367.714887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.714887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.053080 (E_RNA) where: Base-Base interactions energy: -243.843 where: short stacking energy: -110.665 Base-Backbone interact. energy: 0.611 local terms energy: -125.820300 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 1.338 (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: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -364.540299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.540299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.975383 (E_RNA) where: Base-Base interactions energy: -240.250 where: short stacking energy: -116.367 Base-Backbone interact. energy: -0.106 local terms energy: -124.618983 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -34.237 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: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -340.961896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.961896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.511043 (E_RNA) where: Base-Base interactions energy: -229.598 where: short stacking energy: -109.892 Base-Backbone interact. energy: 1.674 local terms energy: -113.587428 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -481.095176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.095176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.188436 (E_RNA) where: Base-Base interactions energy: -332.604 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.040 local terms energy: -148.544287 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -459.602517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.602517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.759080 (E_RNA) where: Base-Base interactions energy: -311.150 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.224 local terms energy: -148.384987 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -468.554326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.554326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.795709 (E_RNA) where: Base-Base interactions energy: -330.601 where: short stacking energy: -144.986 Base-Backbone interact. energy: 1.122 local terms energy: -139.316624 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -426.074776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.074776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.717768 (E_RNA) where: Base-Base interactions energy: -285.098 where: short stacking energy: -135.224 Base-Backbone interact. energy: -0.238 local terms energy: -141.381078 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -435.423978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.423978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.690032 (E_RNA) where: Base-Base interactions energy: -292.702 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.033 local terms energy: -142.955099 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -43.368 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -382.817899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.817899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.040309 (E_RNA) where: Base-Base interactions energy: -245.161 where: short stacking energy: -124.581 Base-Backbone interact. energy: -0.658 local terms energy: -137.221793 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -388.183156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.183156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.505356 (E_RNA) where: Base-Base interactions energy: -257.727 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.035 local terms energy: -131.742970 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -367.528821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.528821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.110395 (E_RNA) where: Base-Base interactions energy: -241.364 where: short stacking energy: -111.955 Base-Backbone interact. energy: -0.813 local terms energy: -125.933541 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -368.536045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.536045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.067892 (E_RNA) where: Base-Base interactions energy: -252.110 where: short stacking energy: -116.911 Base-Backbone interact. energy: 1.628 local terms energy: -120.585626 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -352.562650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.562650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.875539 (E_RNA) where: Base-Base interactions energy: -234.573 where: short stacking energy: -114.057 Base-Backbone interact. energy: -0.592 local terms energy: -117.710716 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -29.710 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: 132 Temperature: 0.900000 Total energy: -478.894565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.894565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.346474 (E_RNA) where: Base-Base interactions energy: -335.794 where: short stacking energy: -145.252 Base-Backbone interact. energy: -0.130 local terms energy: -143.422049 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -37.901 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -459.291318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.291318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.120500 (E_RNA) where: Base-Base interactions energy: -303.116 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.098 local terms energy: -157.906708 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -43.333 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: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -455.384727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.384727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.507487 (E_RNA) where: Base-Base interactions energy: -306.575 where: short stacking energy: -134.904 Base-Backbone interact. energy: -0.261 local terms energy: -148.671604 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -38.805 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -403.812341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.812341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.906708 (E_RNA) where: Base-Base interactions energy: -273.954 where: short stacking energy: -130.148 Base-Backbone interact. energy: -0.054 local terms energy: -129.899254 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -410.479880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.479880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.939338 (E_RNA) where: Base-Base interactions energy: -285.122 where: short stacking energy: -111.838 Base-Backbone interact. energy: -0.378 local terms energy: -125.438864 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -32.518 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -423.416435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.416435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.070901 (E_RNA) where: Base-Base interactions energy: -289.966 where: short stacking energy: -137.397 Base-Backbone interact. energy: -0.097 local terms energy: -135.008734 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -383.759076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.759076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.058497 (E_RNA) where: Base-Base interactions energy: -265.415 where: short stacking energy: -114.474 Base-Backbone interact. energy: 2.199 local terms energy: -120.842530 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -370.841461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.841461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.103352 (E_RNA) where: Base-Base interactions energy: -257.083 where: short stacking energy: -110.666 Base-Backbone interact. energy: -0.505 local terms energy: -113.515951 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -370.590436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.590436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.054297 (E_RNA) where: Base-Base interactions energy: -256.758 where: short stacking energy: -115.065 Base-Backbone interact. energy: -1.093 local terms energy: -113.203501 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -332.787867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.787867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.210707 (E_RNA) where: Base-Base interactions energy: -223.634 where: short stacking energy: -97.637 Base-Backbone interact. energy: -0.186 local terms energy: -110.390935 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -489.753826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.753826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.827351 (E_RNA) where: Base-Base interactions energy: -345.671 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.131 local terms energy: -144.025176 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -458.057880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.057880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.491814 (E_RNA) where: Base-Base interactions energy: -313.550 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.494 local terms energy: -145.447685 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -45.939 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: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -450.167417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.167417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.223876 (E_RNA) where: Base-Base interactions energy: -299.432 where: short stacking energy: -146.851 Base-Backbone interact. energy: -0.048 local terms energy: -150.743281 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -44.401 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -434.906775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.906775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.176080 (E_RNA) where: Base-Base interactions energy: -299.390 where: short stacking energy: -123.976 Base-Backbone interact. energy: -0.777 local terms energy: -135.009150 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -430.811074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.811074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.973472 (E_RNA) where: Base-Base interactions energy: -291.553 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.001 local terms energy: -139.419809 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -413.954250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.954250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.153069 (E_RNA) where: Base-Base interactions energy: -278.862 where: short stacking energy: -118.121 Base-Backbone interact. energy: 0.007 local terms energy: -135.298362 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -38.238 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: 133 Temperature: 1.200000 Total energy: -369.686981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.686981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.036599 (E_RNA) where: Base-Base interactions energy: -251.890 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.012 local terms energy: -118.134874 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -397.982226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.982226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.371720 (E_RNA) where: Base-Base interactions energy: -266.556 where: short stacking energy: -119.362 Base-Backbone interact. energy: -0.096 local terms energy: -134.720356 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 3.389 (S_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: -352.490640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.490640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.708360 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.272 local terms energy: -112.158666 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -26.459 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: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -348.959038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.959038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.431174 (E_RNA) where: Base-Base interactions energy: -240.270 where: short stacking energy: -117.146 Base-Backbone interact. energy: -0.097 local terms energy: -109.064475 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -467.969866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.969866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.701747 (E_RNA) where: Base-Base interactions energy: -315.492 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.009 local terms energy: -154.200601 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -477.195861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.195861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.370750 (E_RNA) where: Base-Base interactions energy: -333.663 where: short stacking energy: -140.091 Base-Backbone interact. energy: -0.143 local terms energy: -143.564194 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -40.311 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: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -446.645442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.645442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.795639 (E_RNA) where: Base-Base interactions energy: -311.694 where: short stacking energy: -130.778 Base-Backbone interact. energy: -1.234 local terms energy: -133.867887 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -446.197012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.197012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.570850 (E_RNA) where: Base-Base interactions energy: -300.984 where: short stacking energy: -128.491 Base-Backbone interact. energy: 0.117 local terms energy: -145.703964 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -41.828 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: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -438.852149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.852149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.097458 (E_RNA) where: Base-Base interactions energy: -299.277 where: short stacking energy: -128.666 Base-Backbone interact. energy: -0.012 local terms energy: -139.807956 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -408.333664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.333664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.659720 (E_RNA) where: Base-Base interactions energy: -274.197 where: short stacking energy: -126.753 Base-Backbone interact. energy: -0.062 local terms energy: -134.400877 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -42.383 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -376.161735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.161735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.127834 (E_RNA) where: Base-Base interactions energy: -249.623 where: short stacking energy: -107.421 Base-Backbone interact. energy: -0.676 local terms energy: -126.828859 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -37.977 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: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -374.177201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.177201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.825414 (E_RNA) where: Base-Base interactions energy: -242.883 where: short stacking energy: -120.224 Base-Backbone interact. energy: 0.264 local terms energy: -132.205976 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -359.462771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.462771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.961478 (E_RNA) where: Base-Base interactions energy: -231.822 where: short stacking energy: -104.098 Base-Backbone interact. energy: 0.489 local terms energy: -129.628619 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -344.181104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.181104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.151159 (E_RNA) where: Base-Base interactions energy: -238.015 where: short stacking energy: -108.433 Base-Backbone interact. energy: -0.061 local terms energy: -108.074756 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -465.673482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.673482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.382444 (E_RNA) where: Base-Base interactions energy: -312.848 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.078 local terms energy: -153.456086 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -44.576 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: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -471.979673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.979673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.387241 (E_RNA) where: Base-Base interactions energy: -322.601 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.067 local terms energy: -149.719295 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -448.200836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.200836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.690239 (E_RNA) where: Base-Base interactions energy: -321.355 where: short stacking energy: -130.563 Base-Backbone interact. energy: 0.006 local terms energy: -127.341516 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -37.058 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: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -443.027376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.027376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.355628 (E_RNA) where: Base-Base interactions energy: -298.365 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.471 local terms energy: -144.519720 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -44.771 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -445.254163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.254163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.297824 (E_RNA) where: Base-Base interactions energy: -302.153 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.163 local terms energy: -142.981688 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -446.540464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.540464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.018576 (E_RNA) where: Base-Base interactions energy: -314.489 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.175 local terms energy: -132.354387 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -395.725068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.725068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.839688 (E_RNA) where: Base-Base interactions energy: -276.884 where: short stacking energy: -114.785 Base-Backbone interact. energy: -0.901 local terms energy: -118.054112 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -29.091 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -367.958659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.958659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.163713 (E_RNA) where: Base-Base interactions energy: -249.268 where: short stacking energy: -114.389 Base-Backbone interact. energy: -0.327 local terms energy: -118.568810 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -356.503365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.503365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.304795 (E_RNA) where: Base-Base interactions energy: -246.429 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.723 local terms energy: -111.152287 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -353.461397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.461397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.195713 (E_RNA) where: Base-Base interactions energy: -231.991 where: short stacking energy: -107.468 Base-Backbone interact. energy: -0.520 local terms energy: -122.684721 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 1.734 (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: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -470.549530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.549530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.645857 (E_RNA) where: Base-Base interactions energy: -325.127 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.412 local terms energy: -145.107121 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -460.159996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.159996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.462730 (E_RNA) where: Base-Base interactions energy: -311.520 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.435 local terms energy: -148.508082 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -455.872034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.872034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.906190 (E_RNA) where: Base-Base interactions energy: -309.140 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.451 local terms energy: -146.315394 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -45.608 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -447.830741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.830741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.190964 (E_RNA) where: Base-Base interactions energy: -311.036 where: short stacking energy: -131.212 Base-Backbone interact. energy: -0.650 local terms energy: -137.505086 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 1.360 (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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -425.070522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.070522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.588577 (E_RNA) where: Base-Base interactions energy: -297.872 where: short stacking energy: -132.234 Base-Backbone interact. energy: -0.536 local terms energy: -127.180215 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -427.195830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.195830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.763340 (E_RNA) where: Base-Base interactions energy: -299.716 where: short stacking energy: -142.045 Base-Backbone interact. energy: 0.032 local terms energy: -129.079258 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -394.319783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.319783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.721587 (E_RNA) where: Base-Base interactions energy: -267.696 where: short stacking energy: -121.331 Base-Backbone interact. energy: -0.039 local terms energy: -126.987019 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -37.279 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: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -380.548541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.548541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.195942 (E_RNA) where: Base-Base interactions energy: -257.450 where: short stacking energy: -121.229 Base-Backbone interact. energy: -0.026 local terms energy: -123.719910 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -365.678095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.678095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.836764 (E_RNA) where: Base-Base interactions energy: -251.571 where: short stacking energy: -109.236 Base-Backbone interact. energy: -0.098 local terms energy: -114.168447 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -30.572 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: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -336.925957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.925957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.250009 (E_RNA) where: Base-Base interactions energy: -220.297 where: short stacking energy: -100.370 Base-Backbone interact. energy: -0.367 local terms energy: -116.585317 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -473.968817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.968817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.996255 (E_RNA) where: Base-Base interactions energy: -319.858 where: short stacking energy: -139.340 Base-Backbone interact. energy: 0.049 local terms energy: -154.187356 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -42.756 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -449.391416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.391416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.632389 (E_RNA) where: Base-Base interactions energy: -309.565 where: short stacking energy: -132.038 Base-Backbone interact. energy: -0.009 local terms energy: -142.058774 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -43.221 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -451.660184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.660184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.970170 (E_RNA) where: Base-Base interactions energy: -308.778 where: short stacking energy: -139.416 Base-Backbone interact. energy: -0.179 local terms energy: -143.013016 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -449.200376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.200376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.324527 (E_RNA) where: Base-Base interactions energy: -307.443 where: short stacking energy: -127.761 Base-Backbone interact. energy: -0.553 local terms energy: -141.328589 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -40.290 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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -432.402993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.402993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.661851 (E_RNA) where: Base-Base interactions energy: -295.162 where: short stacking energy: -118.784 Base-Backbone interact. energy: -0.395 local terms energy: -138.104247 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -422.344768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.344768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.578848 (E_RNA) where: Base-Base interactions energy: -283.593 where: short stacking energy: -130.179 Base-Backbone interact. energy: -0.574 local terms energy: -138.411119 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -40.430 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: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -371.407135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.407135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.171059 (E_RNA) where: Base-Base interactions energy: -243.208 where: short stacking energy: -117.303 Base-Backbone interact. energy: -0.495 local terms energy: -130.468173 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -355.961140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.961140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.650787 (E_RNA) where: Base-Base interactions energy: -241.951 where: short stacking energy: -115.930 Base-Backbone interact. energy: -1.262 local terms energy: -114.437974 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -350.111240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.111240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.973027 (E_RNA) where: Base-Base interactions energy: -224.171 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.023 local terms energy: -126.778900 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -331.888383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.888383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.184317 (E_RNA) where: Base-Base interactions energy: -231.253 where: short stacking energy: -104.039 Base-Backbone interact. energy: -0.412 local terms energy: -100.519025 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -461.293613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.293613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.446486 (E_RNA) where: Base-Base interactions energy: -300.978 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.039 local terms energy: -160.430071 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -476.644598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.644598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.740507 (E_RNA) where: Base-Base interactions energy: -333.207 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.751 local terms energy: -142.782100 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -38.619 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -448.293844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.293844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.481936 (E_RNA) where: Base-Base interactions energy: -305.234 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.417 local terms energy: -142.831440 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -450.052153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.052153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.397588 (E_RNA) where: Base-Base interactions energy: -303.645 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.275 local terms energy: -146.478213 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -444.654402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.654402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.168980 (E_RNA) where: Base-Base interactions energy: -325.985 where: short stacking energy: -137.415 Base-Backbone interact. energy: 0.001 local terms energy: -119.185339 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -426.504236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.504236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.106936 (E_RNA) where: Base-Base interactions energy: -300.482 where: short stacking energy: -134.917 Base-Backbone interact. energy: -0.082 local terms energy: -126.543383 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -375.213969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.213969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.322488 (E_RNA) where: Base-Base interactions energy: -253.242 where: short stacking energy: -113.705 Base-Backbone interact. energy: -0.373 local terms energy: -122.706880 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -398.246118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.246118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.049840 (E_RNA) where: Base-Base interactions energy: -274.414 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.781 local terms energy: -123.855213 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -376.200631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.200631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.644066 (E_RNA) where: Base-Base interactions energy: -247.018 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.397 local terms energy: -129.228889 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -337.586265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.586265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.635476 (E_RNA) where: Base-Base interactions energy: -231.329 where: short stacking energy: -111.043 Base-Backbone interact. energy: -0.305 local terms energy: -110.000870 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -455.998537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.998537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.071340 (E_RNA) where: Base-Base interactions energy: -310.513 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.079 local terms energy: -145.479226 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -40.726 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -471.508188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.508188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.583565 (E_RNA) where: Base-Base interactions energy: -329.755 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.604 local terms energy: -141.224246 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -450.949540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.949540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.347611 (E_RNA) where: Base-Base interactions energy: -313.584 where: short stacking energy: -136.741 Base-Backbone interact. energy: -0.892 local terms energy: -136.870991 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -33.433 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: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -451.535475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.535475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.675771 (E_RNA) where: Base-Base interactions energy: -314.767 where: short stacking energy: -128.532 Base-Backbone interact. energy: -0.536 local terms energy: -136.372766 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -441.915846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.915846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.167506 (E_RNA) where: Base-Base interactions energy: -295.174 where: short stacking energy: -140.057 Base-Backbone interact. energy: -0.046 local terms energy: -147.947965 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 1.252 (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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -412.161843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.161843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.358362 (E_RNA) where: Base-Base interactions energy: -278.403 where: short stacking energy: -119.746 Base-Backbone interact. energy: 0.035 local terms energy: -133.990419 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -32.596 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -423.580748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.580748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.760586 (E_RNA) where: Base-Base interactions energy: -293.589 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.600 local terms energy: -129.572072 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -393.963398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.963398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.194254 (E_RNA) where: Base-Base interactions energy: -267.322 where: short stacking energy: -139.455 Base-Backbone interact. energy: 1.913 local terms energy: -128.785253 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -40.107 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: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -349.847952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.847952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.384611 (E_RNA) where: Base-Base interactions energy: -235.473 where: short stacking energy: -91.557 Base-Backbone interact. energy: -0.065 local terms energy: -114.846483 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.537 (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: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -351.371504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.371504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.623417 (E_RNA) where: Base-Base interactions energy: -224.291 where: short stacking energy: -104.873 Base-Backbone interact. energy: -0.646 local terms energy: -126.686182 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -31.559 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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -471.415363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.415363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.237827 (E_RNA) where: Base-Base interactions energy: -324.188 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.454 local terms energy: -147.595640 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -454.929520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.929520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.992836 (E_RNA) where: Base-Base interactions energy: -309.599 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.046 local terms energy: -145.347975 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -462.991697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.991697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.099375 (E_RNA) where: Base-Base interactions energy: -328.480 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.245 local terms energy: -134.374411 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -448.891355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.891355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.232325 (E_RNA) where: Base-Base interactions energy: -315.618 where: short stacking energy: -133.562 Base-Backbone interact. energy: -0.236 local terms energy: -133.378218 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -38.398 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -440.258178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.258178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.440644 (E_RNA) where: Base-Base interactions energy: -302.003 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.006 local terms energy: -138.431571 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -39.883 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: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -409.150133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.150133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.719976 (E_RNA) where: Base-Base interactions energy: -271.892 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.564 local terms energy: -137.263605 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -412.533001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.533001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.570747 (E_RNA) where: Base-Base interactions energy: -277.420 where: short stacking energy: -135.857 Base-Backbone interact. energy: -0.013 local terms energy: -136.137998 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 1.038 (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: 140 Temperature: 1.250000 Total energy: -364.099821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.099821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.695229 (E_RNA) where: Base-Base interactions energy: -242.156 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.032 local terms energy: -122.507239 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -362.676724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.676724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.763095 (E_RNA) where: Base-Base interactions energy: -253.798 where: short stacking energy: -121.644 Base-Backbone interact. energy: -0.748 local terms energy: -108.217044 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -33.354 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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -337.499194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.499194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.027271 (E_RNA) where: Base-Base interactions energy: -228.553 where: short stacking energy: -99.641 Base-Backbone interact. energy: -0.179 local terms energy: -109.294578 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -464.335490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.335490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.486593 (E_RNA) where: Base-Base interactions energy: -324.001 where: short stacking energy: -144.841 Base-Backbone interact. energy: -0.105 local terms energy: -140.380737 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -46.130 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -453.034127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.034127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.060841 (E_RNA) where: Base-Base interactions energy: -313.235 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.288 local terms energy: -139.537972 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -36.827 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: 141 Temperature: 1.000000 Total energy: -443.173800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.173800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.330510 (E_RNA) where: Base-Base interactions energy: -301.573 where: short stacking energy: -130.245 Base-Backbone interact. energy: -0.034 local terms energy: -141.723408 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -435.847931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.847931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.959400 (E_RNA) where: Base-Base interactions energy: -305.219 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.254 local terms energy: -130.486513 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -425.519935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.519935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.742637 (E_RNA) where: Base-Base interactions energy: -281.509 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.016 local terms energy: -144.217064 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -431.987312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.987312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.156607 (E_RNA) where: Base-Base interactions energy: -294.082 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.294 local terms energy: -137.780359 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -44.098 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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -375.906531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.906531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.125776 (E_RNA) where: Base-Base interactions energy: -253.974 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.067 local terms energy: -122.084834 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -371.625856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.625856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.803735 (E_RNA) where: Base-Base interactions energy: -251.338 where: short stacking energy: -102.790 Base-Backbone interact. energy: 1.701 local terms energy: -122.166769 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -355.830236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.830236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.034118 (E_RNA) where: Base-Base interactions energy: -233.196 where: short stacking energy: -109.051 Base-Backbone interact. energy: 1.348 local terms energy: -124.185936 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -342.409258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.409258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.860982 (E_RNA) where: Base-Base interactions energy: -229.729 where: short stacking energy: -103.040 Base-Backbone interact. energy: 0.496 local terms energy: -113.627419 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -30.137 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: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -461.733378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.733378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.238793 (E_RNA) where: Base-Base interactions energy: -319.295 where: short stacking energy: -142.458 Base-Backbone interact. energy: -0.048 local terms energy: -143.895806 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -448.883398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.883398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.964383 (E_RNA) where: Base-Base interactions energy: -300.685 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.416 local terms energy: -147.862593 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -44.408 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: 142 Temperature: 1.000000 Total energy: -449.221032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.221032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.328369 (E_RNA) where: Base-Base interactions energy: -317.723 where: short stacking energy: -141.807 Base-Backbone interact. energy: -0.347 local terms energy: -131.258612 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -37.730 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -440.267920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.267920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.279285 (E_RNA) where: Base-Base interactions energy: -297.679 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.157 local terms energy: -142.442787 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -45.762 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: 142 Temperature: 1.100000 Total energy: -427.197172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.197172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.562435 (E_RNA) where: Base-Base interactions energy: -291.490 where: short stacking energy: -138.952 Base-Backbone interact. energy: -0.798 local terms energy: -135.273926 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -38.242 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: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -415.264347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.264347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.286937 (E_RNA) where: Base-Base interactions energy: -273.877 where: short stacking energy: -124.398 Base-Backbone interact. energy: -0.932 local terms energy: -140.477865 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -36.947 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -373.444369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.444369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.595293 (E_RNA) where: Base-Base interactions energy: -252.796 where: short stacking energy: -118.299 Base-Backbone interact. energy: -0.300 local terms energy: -121.499249 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -377.344911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.344911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.616114 (E_RNA) where: Base-Base interactions energy: -259.670 where: short stacking energy: -114.877 Base-Backbone interact. energy: 2.085 local terms energy: -120.030995 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -33.723 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: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -357.806303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.806303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.189030 (E_RNA) where: Base-Base interactions energy: -229.057 where: short stacking energy: -98.294 Base-Backbone interact. energy: -0.941 local terms energy: -128.190506 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -352.037130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.037130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.960552 (E_RNA) where: Base-Base interactions energy: -238.811 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.968 local terms energy: -113.181612 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.923 (S_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: 143 Temperature: 0.900000 Total energy: -479.412418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.412418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.927025 (E_RNA) where: Base-Base interactions energy: -329.175 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.925 local terms energy: -150.826910 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -453.327583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.327583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.346242 (E_RNA) where: Base-Base interactions energy: -317.828 where: short stacking energy: -142.871 Base-Backbone interact. energy: -0.091 local terms energy: -135.427391 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -40.452 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: 143 Temperature: 1.000000 Total energy: -460.724567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.724567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.110962 (E_RNA) where: Base-Base interactions energy: -316.167 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.755 local terms energy: -144.189346 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -39.126 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: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -442.086264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.086264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.486092 (E_RNA) where: Base-Base interactions energy: -302.240 where: short stacking energy: -135.864 Base-Backbone interact. energy: 1.878 local terms energy: -143.124662 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -40.132 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -429.602998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.602998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.460404 (E_RNA) where: Base-Base interactions energy: -291.587 where: short stacking energy: -128.051 Base-Backbone interact. energy: -0.509 local terms energy: -138.364639 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -43.456 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: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -435.050010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.050010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.209699 (E_RNA) where: Base-Base interactions energy: -297.426 where: short stacking energy: -134.979 Base-Backbone interact. energy: -0.389 local terms energy: -137.394990 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -389.692411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.692411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.496324 (E_RNA) where: Base-Base interactions energy: -266.245 where: short stacking energy: -115.105 Base-Backbone interact. energy: -0.220 local terms energy: -124.031070 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -370.007499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.007499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.208053 (E_RNA) where: Base-Base interactions energy: -248.050 where: short stacking energy: -111.032 Base-Backbone interact. energy: -0.549 local terms energy: -121.609232 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -369.085740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.085740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.537590 (E_RNA) where: Base-Base interactions energy: -246.208 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.604 local terms energy: -122.725372 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -361.125422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.125422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.722237 (E_RNA) where: Base-Base interactions energy: -247.512 where: short stacking energy: -116.515 Base-Backbone interact. energy: -0.242 local terms energy: -113.967932 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -34.059 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: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -458.728373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.728373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.621532 (E_RNA) where: Base-Base interactions energy: -309.547 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.269 local terms energy: -150.804574 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -42.201 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: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -463.075710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.075710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.365393 (E_RNA) where: Base-Base interactions energy: -318.990 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.476 local terms energy: -143.899636 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -447.193682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.193682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.610269 (E_RNA) where: Base-Base interactions energy: -314.869 where: short stacking energy: -129.348 Base-Backbone interact. energy: -0.287 local terms energy: -132.455004 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -447.077752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.077752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.764158 (E_RNA) where: Base-Base interactions energy: -302.679 where: short stacking energy: -140.976 Base-Backbone interact. energy: 0.299 local terms energy: -145.383868 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -420.660340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.660340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.901793 (E_RNA) where: Base-Base interactions energy: -293.331 where: short stacking energy: -129.136 Base-Backbone interact. energy: -0.671 local terms energy: -126.899902 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -35.682 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -426.206252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.206252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.206252 (E_RNA) where: Base-Base interactions energy: -286.352 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.922 local terms energy: -138.931962 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -44.799 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: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -399.081262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.081262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.989839 (E_RNA) where: Base-Base interactions energy: -280.182 where: short stacking energy: -119.188 Base-Backbone interact. energy: 0.535 local terms energy: -121.342548 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -384.097978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.097978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.130252 (E_RNA) where: Base-Base interactions energy: -258.154 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.197 local terms energy: -125.778489 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -40.415 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: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -372.233364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.233364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.275224 (E_RNA) where: Base-Base interactions energy: -249.450 where: short stacking energy: -112.420 Base-Backbone interact. energy: 0.223 local terms energy: -126.048990 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -342.456820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.456820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.959160 (E_RNA) where: Base-Base interactions energy: -230.043 where: short stacking energy: -110.934 Base-Backbone interact. energy: -2.318 local terms energy: -110.598825 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -28.002 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: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -467.036048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.036048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.722605 (E_RNA) where: Base-Base interactions energy: -317.538 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.256 local terms energy: -150.928949 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -456.622846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.622846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.809641 (E_RNA) where: Base-Base interactions energy: -312.321 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.529 local terms energy: -143.959580 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -446.114296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.114296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.796495 (E_RNA) where: Base-Base interactions energy: -307.687 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.065 local terms energy: -139.045126 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -457.121308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.121308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.265746 (E_RNA) where: Base-Base interactions energy: -306.359 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.644 local terms energy: -150.262581 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -413.083658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.083658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.229479 (E_RNA) where: Base-Base interactions energy: -284.834 where: short stacking energy: -132.451 Base-Backbone interact. energy: -0.568 local terms energy: -127.827583 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -392.007455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.007455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.403570 (E_RNA) where: Base-Base interactions energy: -261.716 where: short stacking energy: -122.480 Base-Backbone interact. energy: -1.658 local terms energy: -129.028858 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -31.174 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: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -416.603107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.603107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.826413 (E_RNA) where: Base-Base interactions energy: -280.393 where: short stacking energy: -131.176 Base-Backbone interact. energy: -0.201 local terms energy: -136.232032 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -41.045 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: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -375.168387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.234972 (E_RNA) where: Base-Base interactions energy: -258.172 where: short stacking energy: -114.820 Base-Backbone interact. energy: -0.940 local terms energy: -116.123587 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -376.493533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.493533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.695368 (E_RNA) where: Base-Base interactions energy: -258.424 where: short stacking energy: -114.074 Base-Backbone interact. energy: -0.414 local terms energy: -117.856722 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -336.267190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.267190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.996842 (E_RNA) where: Base-Base interactions energy: -225.871 where: short stacking energy: -94.803 Base-Backbone interact. energy: -0.235 local terms energy: -110.891744 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -470.054811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.054811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.263456 (E_RNA) where: Base-Base interactions energy: -316.679 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.059 local terms energy: -153.525928 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -45.218 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: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -451.873544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.873544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.882606 (E_RNA) where: Base-Base interactions energy: -309.302 where: short stacking energy: -139.855 Base-Backbone interact. energy: -0.123 local terms energy: -143.457523 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -456.423412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.423412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.152694 (E_RNA) where: Base-Base interactions energy: -309.676 where: short stacking energy: -131.926 Base-Backbone interact. energy: -0.102 local terms energy: -147.374020 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -442.928439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.928439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.461462 (E_RNA) where: Base-Base interactions energy: -293.373 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.098 local terms energy: -151.990005 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -425.754562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.754562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.213083 (E_RNA) where: Base-Base interactions energy: -292.136 where: short stacking energy: -138.682 Base-Backbone interact. energy: -0.014 local terms energy: -134.062548 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -41.141 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: 146 Temperature: 1.150000 Total energy: -381.564461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.564461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.768495 (E_RNA) where: Base-Base interactions energy: -254.698 where: short stacking energy: -120.240 Base-Backbone interact. energy: -0.404 local terms energy: -127.667004 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -418.279432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.279432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.660020 (E_RNA) where: Base-Base interactions energy: -294.529 where: short stacking energy: -131.306 Base-Backbone interact. energy: -0.440 local terms energy: -124.690964 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -391.169039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.169039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.693759 (E_RNA) where: Base-Base interactions energy: -267.458 where: short stacking energy: -116.909 Base-Backbone interact. energy: 1.110 local terms energy: -125.346106 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -33.148 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -348.629105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.629105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.038190 (E_RNA) where: Base-Base interactions energy: -231.604 where: short stacking energy: -109.302 Base-Backbone interact. energy: -0.180 local terms energy: -117.253942 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -336.426400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.426400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.086648 (E_RNA) where: Base-Base interactions energy: -234.449 where: short stacking energy: -112.174 Base-Backbone interact. energy: -0.759 local terms energy: -101.878460 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -475.320578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.320578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.259618 (E_RNA) where: Base-Base interactions energy: -330.843 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.181 local terms energy: -146.236460 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 1.939 (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: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -466.299052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.299052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.235442 (E_RNA) where: Base-Base interactions energy: -321.647 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.815 local terms energy: -144.773671 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -464.643425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.643425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.372990 (E_RNA) where: Base-Base interactions energy: -320.033 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.023 local terms energy: -145.316782 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -440.906621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.906621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.524407 (E_RNA) where: Base-Base interactions energy: -303.298 where: short stacking energy: -139.401 Base-Backbone interact. energy: -0.197 local terms energy: -138.029953 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -443.608268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.608268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.680517 (E_RNA) where: Base-Base interactions energy: -297.179 where: short stacking energy: -141.951 Base-Backbone interact. energy: -0.054 local terms energy: -146.446972 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -430.651418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.651418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.423989 (E_RNA) where: Base-Base interactions energy: -289.349 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.022 local terms energy: -143.053088 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -397.211315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.211315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.412968 (E_RNA) where: Base-Base interactions energy: -266.134 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.191 local terms energy: -132.086981 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -403.164380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.164380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.364310 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -110.570 Base-Backbone interact. energy: -0.634 local terms energy: -142.604889 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 1.200 (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: 147 Temperature: 1.300000 Total energy: -371.083451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.083451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.411163 (E_RNA) where: Base-Base interactions energy: -247.402 where: short stacking energy: -113.000 Base-Backbone interact. energy: -0.168 local terms energy: -123.841246 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -34.056 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: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -341.999338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.999338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.149100 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.343 local terms energy: -110.148175 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -472.501622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.501622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.632994 (E_RNA) where: Base-Base interactions energy: -313.098 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.368 local terms energy: -159.167057 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -454.428194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.428194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.533828 (E_RNA) where: Base-Base interactions energy: -303.943 where: short stacking energy: -138.651 Base-Backbone interact. energy: 0.383 local terms energy: -150.973871 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -427.198832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.198832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.992650 (E_RNA) where: Base-Base interactions energy: -290.370 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.392 local terms energy: -137.230779 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -439.771927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.771927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.331084 (E_RNA) where: Base-Base interactions energy: -295.867 where: short stacking energy: -134.925 Base-Backbone interact. energy: -0.079 local terms energy: -144.385426 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -39.046 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -431.982802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.982802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.059176 (E_RNA) where: Base-Base interactions energy: -303.129 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.003 local terms energy: -128.926929 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -427.172281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.172281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.499399 (E_RNA) where: Base-Base interactions energy: -293.846 where: short stacking energy: -133.039 Base-Backbone interact. energy: -0.230 local terms energy: -133.423303 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -44.108 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: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -399.146445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.146445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.898186 (E_RNA) where: Base-Base interactions energy: -267.050 where: short stacking energy: -124.581 Base-Backbone interact. energy: -0.045 local terms energy: -132.803286 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -38.490 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: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -357.974523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.974523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.718668 (E_RNA) where: Base-Base interactions energy: -239.352 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.343 local terms energy: -119.023207 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -341.994445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.994445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.928043 (E_RNA) where: Base-Base interactions energy: -233.327 where: short stacking energy: -101.397 Base-Backbone interact. energy: -0.521 local terms energy: -110.080167 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -360.176908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.176908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.074843 (E_RNA) where: Base-Base interactions energy: -237.736 where: short stacking energy: -108.350 Base-Backbone interact. energy: 0.997 local terms energy: -126.335113 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 2.898 (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: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -479.440844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.440844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.236455 (E_RNA) where: Base-Base interactions energy: -320.903 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.427 local terms energy: -159.906205 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -45.240 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: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -457.659931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.659931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.890675 (E_RNA) where: Base-Base interactions energy: -318.242 where: short stacking energy: -138.228 Base-Backbone interact. energy: -0.309 local terms energy: -139.339879 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -448.520955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.520955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.220251 (E_RNA) where: Base-Base interactions energy: -315.244 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.522 local terms energy: -134.454082 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -440.060949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.060949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.736751 (E_RNA) where: Base-Base interactions energy: -296.085 where: short stacking energy: -132.776 Base-Backbone interact. energy: -0.247 local terms energy: -144.404923 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -429.320038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.320038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.755585 (E_RNA) where: Base-Base interactions energy: -290.554 where: short stacking energy: -133.182 Base-Backbone interact. energy: 0.315 local terms energy: -139.516139 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -44.461 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: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -418.381935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.381935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.558220 (E_RNA) where: Base-Base interactions energy: -282.399 where: short stacking energy: -134.009 Base-Backbone interact. energy: 1.090 local terms energy: -137.249098 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -43.790 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -405.393680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.393680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.856387 (E_RNA) where: Base-Base interactions energy: -282.833 where: short stacking energy: -131.339 Base-Backbone interact. energy: -0.247 local terms energy: -122.776618 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -349.608834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.608834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.039918 (E_RNA) where: Base-Base interactions energy: -235.147 where: short stacking energy: -105.049 Base-Backbone interact. energy: -0.528 local terms energy: -114.365016 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -357.433271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.433271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.497922 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.135 local terms energy: -113.890315 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -30.002 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: 149 Temperature: 1.350000 Total energy: -330.976669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.976669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.221907 (E_RNA) where: Base-Base interactions energy: -228.686 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.096 local terms energy: -102.439883 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -30.387 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: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -469.642872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.642872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.706150 (E_RNA) where: Base-Base interactions energy: -313.871 where: short stacking energy: -142.695 Base-Backbone interact. energy: -1.036 local terms energy: -154.799064 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -47.793 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -452.113539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.113539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.215057 (E_RNA) where: Base-Base interactions energy: -302.603 where: short stacking energy: -142.120 Base-Backbone interact. energy: -0.314 local terms energy: -149.298993 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -40.812 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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -448.494079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.494079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.673947 (E_RNA) where: Base-Base interactions energy: -309.068 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.001 local terms energy: -139.605773 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -43.813 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -438.922073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.922073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.214808 (E_RNA) where: Base-Base interactions energy: -300.914 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.069 local terms energy: -139.231206 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -433.437654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.437654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.464868 (E_RNA) where: Base-Base interactions energy: -287.762 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.009 local terms energy: -145.694043 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -44.126 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: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -429.605965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.605965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.892453 (E_RNA) where: Base-Base interactions energy: -287.508 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.382 local terms energy: -142.002326 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -385.430362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.430362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.048241 (E_RNA) where: Base-Base interactions energy: -259.963 where: short stacking energy: -120.102 Base-Backbone interact. energy: -0.098 local terms energy: -126.987401 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -378.440778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.440778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.372086 (E_RNA) where: Base-Base interactions energy: -259.099 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.843 local terms energy: -119.429486 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -368.706126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.706126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.766066 (E_RNA) where: Base-Base interactions energy: -235.622 where: short stacking energy: -107.772 Base-Backbone interact. energy: 0.039 local terms energy: -133.183483 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -336.942646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.942646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.475864 (E_RNA) where: Base-Base interactions energy: -225.535 where: short stacking energy: -105.286 Base-Backbone interact. energy: -0.253 local terms energy: -111.688104 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -27.478 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: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -472.766604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.766604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.303018 (E_RNA) where: Base-Base interactions energy: -318.968 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.004 local terms energy: -154.331303 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -469.769179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.769179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.101694 (E_RNA) where: Base-Base interactions energy: -316.420 where: short stacking energy: -134.101 Base-Backbone interact. energy: -0.096 local terms energy: -154.585523 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 1.333 (S_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: 151 Temperature: 1.000000 Total energy: -454.954633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.954633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.358540 (E_RNA) where: Base-Base interactions energy: -298.837 where: short stacking energy: -134.573 Base-Backbone interact. energy: -1.057 local terms energy: -155.464954 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -446.917318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.917318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.214746 (E_RNA) where: Base-Base interactions energy: -300.011 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.032 local terms energy: -148.171307 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -429.448334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.448334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.195503 (E_RNA) where: Base-Base interactions energy: -300.095 where: short stacking energy: -135.975 Base-Backbone interact. energy: -0.289 local terms energy: -130.811069 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -43.895 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -425.938717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.938717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.042126 (E_RNA) where: Base-Base interactions energy: -287.465 where: short stacking energy: -141.021 Base-Backbone interact. energy: -0.102 local terms energy: -138.475205 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -43.588 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -403.241010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.241010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.541860 (E_RNA) where: Base-Base interactions energy: -281.742 where: short stacking energy: -128.094 Base-Backbone interact. energy: -0.709 local terms energy: -122.090146 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -353.836485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.836485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.210591 (E_RNA) where: Base-Base interactions energy: -235.025 where: short stacking energy: -115.969 Base-Backbone interact. energy: -0.094 local terms energy: -119.091160 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -32.746 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: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -343.000257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.000257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.437262 (E_RNA) where: Base-Base interactions energy: -236.697 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.193 local terms energy: -109.547170 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -347.392920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.392920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.149276 (E_RNA) where: Base-Base interactions energy: -225.857 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.035 local terms energy: -122.257270 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -469.926153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.926153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.105057 (E_RNA) where: Base-Base interactions energy: -320.768 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.302 local terms energy: -150.035725 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -45.279 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: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -457.152725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.152725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.193532 (E_RNA) where: Base-Base interactions energy: -302.833 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.683 local terms energy: -154.677759 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -441.739180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.739180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.027652 (E_RNA) where: Base-Base interactions energy: -312.898 where: short stacking energy: -124.769 Base-Backbone interact. energy: -0.118 local terms energy: -129.011709 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -33.606 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: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -439.295607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.295607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.513415 (E_RNA) where: Base-Base interactions energy: -290.778 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.016 local terms energy: -148.719853 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -45.133 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: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -445.200596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.200596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.861088 (E_RNA) where: Base-Base interactions energy: -293.093 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.001 local terms energy: -152.767463 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -436.303908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.303908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.766407 (E_RNA) where: Base-Base interactions energy: -303.635 where: short stacking energy: -136.385 Base-Backbone interact. energy: -0.405 local terms energy: -133.726936 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -388.522895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.522895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.703911 (E_RNA) where: Base-Base interactions energy: -264.094 where: short stacking energy: -117.658 Base-Backbone interact. energy: -0.437 local terms energy: -125.173478 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 1.181 (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: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -359.824130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.824130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.052681 (E_RNA) where: Base-Base interactions energy: -247.540 where: short stacking energy: -125.277 Base-Backbone interact. energy: -0.157 local terms energy: -112.355534 where: bonds (distance) C4'-P energy: -10.428 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -351.346514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.346514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.008489 (E_RNA) where: Base-Base interactions energy: -234.789 where: short stacking energy: -109.546 Base-Backbone interact. energy: 1.429 local terms energy: -120.648714 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -31.785 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: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -332.288049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.288049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.052448 (E_RNA) where: Base-Base interactions energy: -238.288 where: short stacking energy: -91.986 Base-Backbone interact. energy: 1.209 local terms energy: -95.973402 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -470.521955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.521955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.570366 (E_RNA) where: Base-Base interactions energy: -324.559 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.102 local terms energy: -147.909549 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -451.945434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.945434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.394066 (E_RNA) where: Base-Base interactions energy: -306.822 where: short stacking energy: -136.133 Base-Backbone interact. energy: -0.287 local terms energy: -145.284996 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -451.869899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.869899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.363706 (E_RNA) where: Base-Base interactions energy: -291.673 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.575 local terms energy: -160.115907 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -46.354 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: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -436.696232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.696232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.696232 (E_RNA) where: Base-Base interactions energy: -294.049 where: short stacking energy: -133.553 Base-Backbone interact. energy: 1.951 local terms energy: -144.598463 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -42.152 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -433.132039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.132039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.023044 (E_RNA) where: Base-Base interactions energy: -292.819 where: short stacking energy: -140.203 Base-Backbone interact. energy: 0.467 local terms energy: -142.671763 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -438.214783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.214783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.283998 (E_RNA) where: Base-Base interactions energy: -308.482 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.681 local terms energy: -129.120801 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -42.820 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: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -387.473463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.473463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.616069 (E_RNA) where: Base-Base interactions energy: -257.940 where: short stacking energy: -119.118 Base-Backbone interact. energy: -0.198 local terms energy: -130.479008 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -379.072221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.072221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.174644 (E_RNA) where: Base-Base interactions energy: -260.312 where: short stacking energy: -114.745 Base-Backbone interact. energy: 1.147 local terms energy: -120.009556 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -30.374 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: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -371.320396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.320396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.891527 (E_RNA) where: Base-Base interactions energy: -250.401 where: short stacking energy: -119.664 Base-Backbone interact. energy: -0.510 local terms energy: -120.980816 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -37.769 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: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -354.247574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.247574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.487665 (E_RNA) where: Base-Base interactions energy: -236.778 where: short stacking energy: -113.748 Base-Backbone interact. energy: -0.121 local terms energy: -117.588411 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -28.629 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: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -473.176439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.176439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.368373 (E_RNA) where: Base-Base interactions energy: -319.164 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.004 local terms energy: -155.199612 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 1.192 (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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -468.044734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.044734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.071312 (E_RNA) where: Base-Base interactions energy: -318.367 where: short stacking energy: -141.320 Base-Backbone interact. energy: -1.172 local terms energy: -148.532269 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -40.470 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -457.716635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.716635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.824082 (E_RNA) where: Base-Base interactions energy: -308.748 where: short stacking energy: -148.294 Base-Backbone interact. energy: -0.581 local terms energy: -148.495278 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -434.730556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.730556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.030657 (E_RNA) where: Base-Base interactions energy: -298.217 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.356 local terms energy: -136.457108 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -37.184 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -442.661868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.661868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.005519 (E_RNA) where: Base-Base interactions energy: -304.661 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.275 local terms energy: -138.069452 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -37.850 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -399.006609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.006609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.367077 (E_RNA) where: Base-Base interactions energy: -263.113 where: short stacking energy: -121.968 Base-Backbone interact. energy: 0.007 local terms energy: -136.261140 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -34.431 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: 154 Temperature: 1.200000 Total energy: -422.860822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.860822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.994387 (E_RNA) where: Base-Base interactions energy: -285.896 where: short stacking energy: -131.132 Base-Backbone interact. energy: 0.327 local terms energy: -137.425882 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -385.285699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.285699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.611760 (E_RNA) where: Base-Base interactions energy: -259.341 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.124 local terms energy: -126.146032 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -36.454 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -357.992903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.992903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.791046 (E_RNA) where: Base-Base interactions energy: -240.948 where: short stacking energy: -119.138 Base-Backbone interact. energy: -0.488 local terms energy: -117.355169 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -338.946124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.946124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.641275 (E_RNA) where: Base-Base interactions energy: -224.550 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.387 local terms energy: -114.704142 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -466.575802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.575802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.072076 (E_RNA) where: Base-Base interactions energy: -318.797 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.093 local terms energy: -149.182397 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -462.524445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.524445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.819687 (E_RNA) where: Base-Base interactions energy: -325.535 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.106 local terms energy: -137.178630 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -38.890 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: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -447.102843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.102843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.393020 (E_RNA) where: Base-Base interactions energy: -297.280 where: short stacking energy: -125.943 Base-Backbone interact. energy: -0.533 local terms energy: -149.579662 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -440.056426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.056426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.959600 (E_RNA) where: Base-Base interactions energy: -300.674 where: short stacking energy: -125.127 Base-Backbone interact. energy: 1.971 local terms energy: -142.256772 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -425.091247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.091247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.263272 (E_RNA) where: Base-Base interactions energy: -287.389 where: short stacking energy: -137.101 Base-Backbone interact. energy: 0.033 local terms energy: -137.907257 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -41.663 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: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -414.627880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.627880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.667030 (E_RNA) where: Base-Base interactions energy: -285.421 where: short stacking energy: -128.001 Base-Backbone interact. energy: -1.717 local terms energy: -128.529318 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -381.802276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.802276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.442475 (E_RNA) where: Base-Base interactions energy: -253.444 where: short stacking energy: -112.395 Base-Backbone interact. energy: -0.090 local terms energy: -130.907804 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -382.301681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.301681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.415562 (E_RNA) where: Base-Base interactions energy: -261.572 where: short stacking energy: -115.112 Base-Backbone interact. energy: -0.178 local terms energy: -120.665220 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -369.239784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.239784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.393599 (E_RNA) where: Base-Base interactions energy: -248.436 where: short stacking energy: -111.104 Base-Backbone interact. energy: -1.540 local terms energy: -119.417225 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -345.321408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.321408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.903900 (E_RNA) where: Base-Base interactions energy: -223.684 where: short stacking energy: -95.530 Base-Backbone interact. energy: -0.715 local terms energy: -121.504735 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -471.769732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.769732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.852495 (E_RNA) where: Base-Base interactions energy: -315.193 where: short stacking energy: -151.455 Base-Backbone interact. energy: 0.616 local terms energy: -157.275804 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -46.175 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: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -467.229422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.229422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.234154 (E_RNA) where: Base-Base interactions energy: -307.739 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.001 local terms energy: -159.493708 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -45.315 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: 156 Temperature: 1.000000 Total energy: -465.964227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.964227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.026449 (E_RNA) where: Base-Base interactions energy: -329.521 where: short stacking energy: -141.834 Base-Backbone interact. energy: -1.436 local terms energy: -135.069055 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -35.744 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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -427.091173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.091173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.395684 (E_RNA) where: Base-Base interactions energy: -304.504 where: short stacking energy: -120.672 Base-Backbone interact. energy: 0.302 local terms energy: -123.193554 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -32.170 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -433.099872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.099872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.152395 (E_RNA) where: Base-Base interactions energy: -301.366 where: short stacking energy: -123.236 Base-Backbone interact. energy: -0.420 local terms energy: -131.365982 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -426.928665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.928665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.390085 (E_RNA) where: Base-Base interactions energy: -292.847 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.011 local terms energy: -135.532727 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -433.935524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.935524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.850891 (E_RNA) where: Base-Base interactions energy: -301.715 where: short stacking energy: -126.300 Base-Backbone interact. energy: -0.789 local terms energy: -132.347099 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -381.966039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.966039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.047987 (E_RNA) where: Base-Base interactions energy: -258.396 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.278 local terms energy: -124.374606 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -371.866473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.866473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.443317 (E_RNA) where: Base-Base interactions energy: -251.588 where: short stacking energy: -122.976 Base-Backbone interact. energy: 1.119 local terms energy: -121.973821 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -351.082387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.082387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.716417 (E_RNA) where: Base-Base interactions energy: -228.706 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.652 local terms energy: -122.358318 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -33.963 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: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -466.141032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.141032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.257702 (E_RNA) where: Base-Base interactions energy: -307.895 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.005 local terms energy: -158.356960 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -473.700194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.700194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.742006 (E_RNA) where: Base-Base interactions energy: -318.428 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.006 local terms energy: -155.308381 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -45.916 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: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -478.013444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.013444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.186592 (E_RNA) where: Base-Base interactions energy: -327.373 where: short stacking energy: -139.111 Base-Backbone interact. energy: -0.356 local terms energy: -150.457339 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -441.457608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.457608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.536614 (E_RNA) where: Base-Base interactions energy: -308.266 where: short stacking energy: -140.986 Base-Backbone interact. energy: -0.593 local terms energy: -132.678053 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -39.710 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: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -444.386933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.386933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.813797 (E_RNA) where: Base-Base interactions energy: -305.359 where: short stacking energy: -130.665 Base-Backbone interact. energy: 0.393 local terms energy: -139.848572 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -37.570 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: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -439.161194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.161194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.483175 (E_RNA) where: Base-Base interactions energy: -310.353 where: short stacking energy: -132.878 Base-Backbone interact. energy: 0.511 local terms energy: -129.640790 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -39.953 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: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -423.954028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.954028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.090716 (E_RNA) where: Base-Base interactions energy: -300.602 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.649 local terms energy: -124.839706 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -40.129 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -399.100090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.100090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.238899 (E_RNA) where: Base-Base interactions energy: -271.603 where: short stacking energy: -130.069 Base-Backbone interact. energy: -0.154 local terms energy: -127.482439 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -366.181444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.181444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753639 (E_RNA) where: Base-Base interactions energy: -238.277 where: short stacking energy: -103.652 Base-Backbone interact. energy: -0.835 local terms energy: -127.641438 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -26.129 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: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -341.596766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.596766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.822739 (E_RNA) where: Base-Base interactions energy: -229.777 where: short stacking energy: -111.810 Base-Backbone interact. energy: 0.646 local terms energy: -112.692179 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -30.211 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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -473.139337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.139337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.197993 (E_RNA) where: Base-Base interactions energy: -319.249 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.062 local terms energy: -153.886273 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -42.326 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: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -461.108592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.108592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.201069 (E_RNA) where: Base-Base interactions energy: -301.259 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.456 local terms energy: -159.485741 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -45.246 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -461.187566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.187566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.323416 (E_RNA) where: Base-Base interactions energy: -334.034 where: short stacking energy: -141.475 Base-Backbone interact. energy: -0.358 local terms energy: -126.931053 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -458.887834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.887834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.344927 (E_RNA) where: Base-Base interactions energy: -316.772 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.336 local terms energy: -142.237139 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -451.325216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.325216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.403651 (E_RNA) where: Base-Base interactions energy: -319.061 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.195 local terms energy: -132.148588 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -39.833 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: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -433.419814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.419814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.104249 (E_RNA) where: Base-Base interactions energy: -304.410 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.408 local terms energy: -129.286331 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -405.264130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.264130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.407566 (E_RNA) where: Base-Base interactions energy: -283.548 where: short stacking energy: -131.756 Base-Backbone interact. energy: 0.433 local terms energy: -123.291819 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 1.143 (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: 158 Temperature: 1.250000 Total energy: -389.652770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.652770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.129068 (E_RNA) where: Base-Base interactions energy: -271.801 where: short stacking energy: -127.032 Base-Backbone interact. energy: 0.810 local terms energy: -119.138273 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -31.539 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -351.568465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.568465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.053748 (E_RNA) where: Base-Base interactions energy: -251.886 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.851 local terms energy: -99.316868 where: bonds (distance) C4'-P energy: -10.292 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -32.308 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -377.458705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.458705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.045238 (E_RNA) where: Base-Base interactions energy: -256.129 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.013 local terms energy: -121.902701 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -471.106949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.106949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.543553 (E_RNA) where: Base-Base interactions energy: -318.464 where: short stacking energy: -151.102 Base-Backbone interact. energy: 0.735 local terms energy: -154.814898 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -471.341245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.341245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.454416 (E_RNA) where: Base-Base interactions energy: -334.311 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.536 local terms energy: -136.607446 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -445.899827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.899827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.002746 (E_RNA) where: Base-Base interactions energy: -301.127 where: short stacking energy: -139.239 Base-Backbone interact. energy: -0.778 local terms energy: -145.097364 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -450.767908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.767908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.948667 (E_RNA) where: Base-Base interactions energy: -311.069 where: short stacking energy: -131.384 Base-Backbone interact. energy: 0.757 local terms energy: -140.637423 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -447.268697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.268697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.699925 (E_RNA) where: Base-Base interactions energy: -308.055 where: short stacking energy: -128.348 Base-Backbone interact. energy: -0.114 local terms energy: -139.530443 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -34.664 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: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -442.996670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.996670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.223156 (E_RNA) where: Base-Base interactions energy: -317.321 where: short stacking energy: -130.201 Base-Backbone interact. energy: 1.352 local terms energy: -127.253938 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -382.178812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.178812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.366237 (E_RNA) where: Base-Base interactions energy: -258.138 where: short stacking energy: -127.276 Base-Backbone interact. energy: -0.617 local terms energy: -123.611079 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -34.951 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: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -397.364722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.364722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.838418 (E_RNA) where: Base-Base interactions energy: -274.661 where: short stacking energy: -122.886 Base-Backbone interact. energy: -0.386 local terms energy: -122.791448 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -36.838 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -349.181374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.181374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.252603 (E_RNA) where: Base-Base interactions energy: -237.453 where: short stacking energy: -103.475 Base-Backbone interact. energy: -0.236 local terms energy: -112.564146 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -385.474756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.474756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.012122 (E_RNA) where: Base-Base interactions energy: -266.936 where: short stacking energy: -119.963 Base-Backbone interact. energy: -0.342 local terms energy: -118.734854 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -476.741388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.741388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.879552 (E_RNA) where: Base-Base interactions energy: -324.834 where: short stacking energy: -130.799 Base-Backbone interact. energy: -0.175 local terms energy: -151.870667 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -38.792 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -459.180137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.180137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.269809 (E_RNA) where: Base-Base interactions energy: -318.403 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.005 local terms energy: -140.861423 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -473.579634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.579634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.672848 (E_RNA) where: Base-Base interactions energy: -322.834 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.840 local terms energy: -149.999242 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -41.054 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -425.436984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.436984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.754038 (E_RNA) where: Base-Base interactions energy: -281.819 where: short stacking energy: -134.755 Base-Backbone interact. energy: -0.054 local terms energy: -143.881726 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -40.988 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: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -439.575479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.575479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.655284 (E_RNA) where: Base-Base interactions energy: -295.103 where: short stacking energy: -127.367 Base-Backbone interact. energy: -0.223 local terms energy: -144.329578 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -438.997669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.997669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.437769 (E_RNA) where: Base-Base interactions energy: -317.176 where: short stacking energy: -121.973 Base-Backbone interact. energy: -1.170 local terms energy: -121.091379 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -426.300581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.300581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.469908 (E_RNA) where: Base-Base interactions energy: -295.607 where: short stacking energy: -138.645 Base-Backbone interact. energy: -1.017 local terms energy: -129.846229 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -39.596 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -367.781068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.781068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.084020 (E_RNA) where: Base-Base interactions energy: -246.391 where: short stacking energy: -117.825 Base-Backbone interact. energy: -0.490 local terms energy: -121.203195 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -39.356 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -364.238202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.238202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.359644 (E_RNA) where: Base-Base interactions energy: -242.338 where: short stacking energy: -99.227 Base-Backbone interact. energy: -0.608 local terms energy: -121.414421 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -345.884913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.884913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.092050 (E_RNA) where: Base-Base interactions energy: -232.490 where: short stacking energy: -103.812 Base-Backbone interact. energy: -0.236 local terms energy: -113.366612 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -25.393 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: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -473.917884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.917884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.989741 (E_RNA) where: Base-Base interactions energy: -338.948 where: short stacking energy: -140.451 Base-Backbone interact. energy: -0.172 local terms energy: -134.869695 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -463.194236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.194236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.244792 (E_RNA) where: Base-Base interactions energy: -311.858 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.002 local terms energy: -151.384050 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -462.894981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.894981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.960496 (E_RNA) where: Base-Base interactions energy: -321.579 where: short stacking energy: -132.305 Base-Backbone interact. energy: -0.121 local terms energy: -141.260339 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -38.967 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: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -438.385853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.385853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.677627 (E_RNA) where: Base-Base interactions energy: -299.021 where: short stacking energy: -127.117 Base-Backbone interact. energy: -0.066 local terms energy: -139.590767 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -40.447 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: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -426.698117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.698117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.689150 (E_RNA) where: Base-Base interactions energy: -291.945 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.267 local terms energy: -136.477697 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -420.409263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.409263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.031423 (E_RNA) where: Base-Base interactions energy: -287.574 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.014 local terms energy: -133.442709 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -368.443483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.443483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.060661 (E_RNA) where: Base-Base interactions energy: -240.867 where: short stacking energy: -109.490 Base-Backbone interact. energy: -0.231 local terms energy: -127.962654 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -386.146262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.146262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.641458 (E_RNA) where: Base-Base interactions energy: -269.414 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.939 local terms energy: -116.287882 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -36.383 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: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -367.090877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.090877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.335295 (E_RNA) where: Base-Base interactions energy: -244.768 where: short stacking energy: -110.870 Base-Backbone interact. energy: -0.847 local terms energy: -121.719943 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -365.682376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.682376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.000550 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -109.744 Base-Backbone interact. energy: -0.628 local terms energy: -119.257475 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -469.913106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.913106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.292066 (E_RNA) where: Base-Base interactions energy: -311.296 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.051 local terms energy: -158.944547 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.177 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -473.484848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.484848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.563274 (E_RNA) where: Base-Base interactions energy: -327.654 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.757 local terms energy: -145.152383 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -447.515970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.515970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.808259 (E_RNA) where: Base-Base interactions energy: -309.048 where: short stacking energy: -134.001 Base-Backbone interact. energy: -0.194 local terms energy: -138.566770 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -36.213 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: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -450.294628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.294628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.449410 (E_RNA) where: Base-Base interactions energy: -309.861 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.500 local terms energy: -140.088292 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -399.392577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.392577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.646090 (E_RNA) where: Base-Base interactions energy: -274.307 where: short stacking energy: -127.513 Base-Backbone interact. energy: -0.156 local terms energy: -125.183526 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -33.100 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -413.814321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.814321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.122726 (E_RNA) where: Base-Base interactions energy: -276.113 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.126 local terms energy: -137.883670 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -33.940 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: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -418.556715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.556715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.687821 (E_RNA) where: Base-Base interactions energy: -288.534 where: short stacking energy: -130.627 Base-Backbone interact. energy: -0.203 local terms energy: -129.951062 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -40.894 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: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -364.886236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.886236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.178494 (E_RNA) where: Base-Base interactions energy: -242.382 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.869 local terms energy: -121.927587 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -36.598 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -365.898728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.898728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.195950 (E_RNA) where: Base-Base interactions energy: -237.917 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.934 local terms energy: -127.344825 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -36.798 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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -365.512640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.512640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.242573 (E_RNA) where: Base-Base interactions energy: -253.820 where: short stacking energy: -123.984 Base-Backbone interact. energy: -0.360 local terms energy: -113.062190 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 1.730 (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: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -469.073046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.073046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.038190 (E_RNA) where: Base-Base interactions energy: -324.652 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.086 local terms energy: -146.300613 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.070 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -474.633066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.633066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.737113 (E_RNA) where: Base-Base interactions energy: -338.111 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.660 local terms energy: -135.966979 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -456.891565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.891565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.050311 (E_RNA) where: Base-Base interactions energy: -312.674 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.482 local terms energy: -143.893653 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -38.507 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -450.191723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.191723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.187496 (E_RNA) where: Base-Base interactions energy: -308.797 where: short stacking energy: -143.214 Base-Backbone interact. energy: -0.072 local terms energy: -142.318427 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -403.228718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.228718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.328623 (E_RNA) where: Base-Base interactions energy: -277.870 where: short stacking energy: -120.641 Base-Backbone interact. energy: 0.152 local terms energy: -125.611142 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -418.803889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.803889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.136379 (E_RNA) where: Base-Base interactions energy: -286.299 where: short stacking energy: -132.120 Base-Backbone interact. energy: -0.010 local terms energy: -132.826990 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -394.094318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.094318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.268110 (E_RNA) where: Base-Base interactions energy: -263.976 where: short stacking energy: -110.314 Base-Backbone interact. energy: -0.089 local terms energy: -130.202345 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -383.544607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.544607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.148132 (E_RNA) where: Base-Base interactions energy: -257.880 where: short stacking energy: -115.606 Base-Backbone interact. energy: 0.620 local terms energy: -127.887625 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -358.036470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.036470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.134847 (E_RNA) where: Base-Base interactions energy: -241.944 where: short stacking energy: -112.992 Base-Backbone interact. energy: -0.059 local terms energy: -116.131411 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -31.096 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: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -382.001277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.001277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.207523 (E_RNA) where: Base-Base interactions energy: -267.273 where: short stacking energy: -111.087 Base-Backbone interact. energy: -0.365 local terms energy: -114.569329 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -32.697 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: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -484.059046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.059046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.082823 (E_RNA) where: Base-Base interactions energy: -334.589 where: short stacking energy: -139.910 Base-Backbone interact. energy: -0.413 local terms energy: -149.080274 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -38.580 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: 164 Temperature: 0.950000 Total energy: -465.275278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.275278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.344496 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.001 local terms energy: -153.130053 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -46.142 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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -443.645376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.645376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.242331 (E_RNA) where: Base-Base interactions energy: -301.537 where: short stacking energy: -134.829 Base-Backbone interact. energy: -0.226 local terms energy: -142.479818 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -37.611 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: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -436.369605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.369605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.615636 (E_RNA) where: Base-Base interactions energy: -292.073 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.504 local terms energy: -144.038106 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -35.737 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: 164 Temperature: 1.100000 Total energy: -433.172901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.172901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.203957 (E_RNA) where: Base-Base interactions energy: -293.458 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.993 local terms energy: -138.752679 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -46.392 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: 164 Temperature: 1.150000 Total energy: -385.831347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.831347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.992057 (E_RNA) where: Base-Base interactions energy: -268.797 where: short stacking energy: -111.657 Base-Backbone interact. energy: -0.524 local terms energy: -116.671234 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -387.095942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.095942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.535713 (E_RNA) where: Base-Base interactions energy: -257.481 where: short stacking energy: -114.672 Base-Backbone interact. energy: -1.543 local terms energy: -128.511400 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -370.727493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.727493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.162333 (E_RNA) where: Base-Base interactions energy: -248.681 where: short stacking energy: -118.649 Base-Backbone interact. energy: -0.609 local terms energy: -121.872354 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -30.663 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: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -378.409322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.409322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.633179 (E_RNA) where: Base-Base interactions energy: -261.427 where: short stacking energy: -108.017 Base-Backbone interact. energy: -0.274 local terms energy: -116.932330 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -347.905932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.905932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.428188 (E_RNA) where: Base-Base interactions energy: -231.787 where: short stacking energy: -111.022 Base-Backbone interact. energy: -0.506 local terms energy: -116.135338 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -31.285 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: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -487.808330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.808330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.043028 (E_RNA) where: Base-Base interactions energy: -340.667 where: short stacking energy: -143.887 Base-Backbone interact. energy: -1.365 local terms energy: -146.010787 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -39.773 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: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -457.439042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.439042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.805071 (E_RNA) where: Base-Base interactions energy: -312.703 where: short stacking energy: -129.535 Base-Backbone interact. energy: -0.381 local terms energy: -144.720991 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -456.281348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.281348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.349780 (E_RNA) where: Base-Base interactions energy: -312.489 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.019 local terms energy: -143.842266 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -451.643863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.643863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.953630 (E_RNA) where: Base-Base interactions energy: -307.951 where: short stacking energy: -131.712 Base-Backbone interact. energy: -0.123 local terms energy: -143.879772 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -431.993340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.993340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.329187 (E_RNA) where: Base-Base interactions energy: -298.268 where: short stacking energy: -133.616 Base-Backbone interact. energy: -0.109 local terms energy: -133.952227 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -40.437 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: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -408.244005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.244005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.478871 (E_RNA) where: Base-Base interactions energy: -272.410 where: short stacking energy: -122.526 Base-Backbone interact. energy: -0.852 local terms energy: -135.217291 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -379.311839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.311839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.526896 (E_RNA) where: Base-Base interactions energy: -259.614 where: short stacking energy: -106.327 Base-Backbone interact. energy: -1.075 local terms energy: -119.838652 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -376.404452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.404452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.036087 (E_RNA) where: Base-Base interactions energy: -256.084 where: short stacking energy: -119.423 Base-Backbone interact. energy: -0.137 local terms energy: -120.815128 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -359.264685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.264685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.699246 (E_RNA) where: Base-Base interactions energy: -237.112 where: short stacking energy: -103.156 Base-Backbone interact. energy: -0.691 local terms energy: -121.895707 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -36.366 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: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -328.563668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.563668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.726102 (E_RNA) where: Base-Base interactions energy: -228.442 where: short stacking energy: -91.721 Base-Backbone interact. energy: -0.306 local terms energy: -101.978212 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -478.307405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.307405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.407912 (E_RNA) where: Base-Base interactions energy: -330.675 where: short stacking energy: -145.527 Base-Backbone interact. energy: -0.394 local terms energy: -147.338940 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -41.806 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: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -451.160303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.160303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.331829 (E_RNA) where: Base-Base interactions energy: -312.292 where: short stacking energy: -133.351 Base-Backbone interact. energy: -0.123 local terms energy: -138.916279 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -38.020 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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -450.062050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.062050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.139197 (E_RNA) where: Base-Base interactions energy: -298.857 where: short stacking energy: -138.468 Base-Backbone interact. energy: -0.578 local terms energy: -152.704222 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -43.055 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: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -459.395834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.395834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.496457 (E_RNA) where: Base-Base interactions energy: -314.776 where: short stacking energy: -140.044 Base-Backbone interact. energy: -1.156 local terms energy: -143.564851 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -41.119 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: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -452.759115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.759115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.932586 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -143.925 Base-Backbone interact. energy: 0.413 local terms energy: -130.836284 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -38.026 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -421.469537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.469537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.742198 (E_RNA) where: Base-Base interactions energy: -279.537 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.418 local terms energy: -141.787517 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -41.678 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -412.430939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.430939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.684780 (E_RNA) where: Base-Base interactions energy: -271.722 where: short stacking energy: -125.400 Base-Backbone interact. energy: -0.319 local terms energy: -140.643756 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -353.587786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.587786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.076442 (E_RNA) where: Base-Base interactions energy: -234.428 where: short stacking energy: -97.222 Base-Backbone interact. energy: -0.504 local terms energy: -119.144752 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -27.984 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: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -362.624986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.624986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.250358 (E_RNA) where: Base-Base interactions energy: -232.889 where: short stacking energy: -110.920 Base-Backbone interact. energy: 0.123 local terms energy: -130.484765 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -35.874 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: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -361.628263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.628263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.698744 (E_RNA) where: Base-Base interactions energy: -239.708 where: short stacking energy: -107.063 Base-Backbone interact. energy: -0.065 local terms energy: -121.926286 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -478.848155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.848155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.920352 (E_RNA) where: Base-Base interactions energy: -338.987 where: short stacking energy: -134.167 Base-Backbone interact. energy: -0.167 local terms energy: -139.766098 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -456.391507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.391507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.854116 (E_RNA) where: Base-Base interactions energy: -322.489 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.717 local terms energy: -133.647923 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -446.797544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.797544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.498947 (E_RNA) where: Base-Base interactions energy: -304.400 where: short stacking energy: -140.241 Base-Backbone interact. energy: -0.029 local terms energy: -145.070616 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -41.991 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: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -450.371784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.565720 (E_RNA) where: Base-Base interactions energy: -308.065 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.129 local terms energy: -142.371737 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -426.482577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.482577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.678375 (E_RNA) where: Base-Base interactions energy: -300.030 where: short stacking energy: -136.959 Base-Backbone interact. energy: -1.234 local terms energy: -125.414507 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -417.080737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.080737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.842058 (E_RNA) where: Base-Base interactions energy: -289.252 where: short stacking energy: -123.799 Base-Backbone interact. energy: -0.021 local terms energy: -129.568926 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 1.761 (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: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -381.914144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.914144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.404260 (E_RNA) where: Base-Base interactions energy: -266.335 where: short stacking energy: -126.635 Base-Backbone interact. energy: -0.141 local terms energy: -115.928851 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -32.573 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -362.666632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.666632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.715280 (E_RNA) where: Base-Base interactions energy: -240.717 where: short stacking energy: -110.988 Base-Backbone interact. energy: -0.631 local terms energy: -121.367322 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -348.219274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.219274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.199464 (E_RNA) where: Base-Base interactions energy: -232.402 where: short stacking energy: -108.169 Base-Backbone interact. energy: -0.514 local terms energy: -116.283737 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -357.904246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.904246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.294124 (E_RNA) where: Base-Base interactions energy: -252.944 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.289 local terms energy: -105.061357 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -479.185096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.185096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.219904 (E_RNA) where: Base-Base interactions energy: -329.255 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.411 local terms energy: -149.553989 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -480.111798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.111798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.303559 (E_RNA) where: Base-Base interactions energy: -330.028 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.917 local terms energy: -149.358115 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -441.361111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.361111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.652182 (E_RNA) where: Base-Base interactions energy: -295.633 where: short stacking energy: -142.102 Base-Backbone interact. energy: -1.561 local terms energy: -144.457740 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -46.555 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: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -433.145464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.145464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.661484 (E_RNA) where: Base-Base interactions energy: -297.603 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.004 local terms energy: -139.054870 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -43.302 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: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -416.126737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.126737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.203187 (E_RNA) where: Base-Base interactions energy: -284.746 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.080 local terms energy: -131.377087 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -39.717 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: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -407.854142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.854142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.317819 (E_RNA) where: Base-Base interactions energy: -278.444 where: short stacking energy: -114.842 Base-Backbone interact. energy: 0.130 local terms energy: -130.003405 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -371.934412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.934412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.297942 (E_RNA) where: Base-Base interactions energy: -249.497 where: short stacking energy: -118.324 Base-Backbone interact. energy: -0.031 local terms energy: -122.770254 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -370.029659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.029659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.312259 (E_RNA) where: Base-Base interactions energy: -244.996 where: short stacking energy: -110.377 Base-Backbone interact. energy: -0.703 local terms energy: -124.613077 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -32.608 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: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -372.304839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.304839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.337723 (E_RNA) where: Base-Base interactions energy: -267.062 where: short stacking energy: -111.681 Base-Backbone interact. energy: 2.427 local terms energy: -108.702422 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -2.926 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -375.105348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.105348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.271660 (E_RNA) where: Base-Base interactions energy: -254.770 where: short stacking energy: -109.567 Base-Backbone interact. energy: -0.122 local terms energy: -121.379160 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -463.205492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.205492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.360267 (E_RNA) where: Base-Base interactions energy: -318.796 where: short stacking energy: -135.054 Base-Backbone interact. energy: -0.049 local terms energy: -146.515756 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -472.137697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.137697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.379937 (E_RNA) where: Base-Base interactions energy: -326.393 where: short stacking energy: -142.080 Base-Backbone interact. energy: -0.193 local terms energy: -145.793449 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -39.972 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -453.010595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.010595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.508183 (E_RNA) where: Base-Base interactions energy: -307.279 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.113 local terms energy: -146.116363 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -41.722 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: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -445.137778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.137778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.891929 (E_RNA) where: Base-Base interactions energy: -306.392 where: short stacking energy: -139.576 Base-Backbone interact. energy: -0.002 local terms energy: -139.498007 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -423.402236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.402236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.676579 (E_RNA) where: Base-Base interactions energy: -283.628 where: short stacking energy: -141.949 Base-Backbone interact. energy: -0.017 local terms energy: -140.032029 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -41.863 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: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -425.331975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.331975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.779144 (E_RNA) where: Base-Base interactions energy: -283.382 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.000 local terms energy: -142.397205 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -45.186 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -393.509182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.509182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.592733 (E_RNA) where: Base-Base interactions energy: -258.245 where: short stacking energy: -122.309 Base-Backbone interact. energy: -0.143 local terms energy: -135.204490 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -36.785 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: 169 Temperature: 1.250000 Total energy: -375.025732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.025732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.076366 (E_RNA) where: Base-Base interactions energy: -256.400 where: short stacking energy: -112.065 Base-Backbone interact. energy: -0.020 local terms energy: -120.655967 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -4.041 tors. eta vs tors. theta energy: -31.415 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: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -362.931992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.931992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.616112 (E_RNA) where: Base-Base interactions energy: -244.756 where: short stacking energy: -107.371 Base-Backbone interact. energy: -0.343 local terms energy: -118.516691 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -363.365805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.365805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.193313 (E_RNA) where: Base-Base interactions energy: -241.697 where: short stacking energy: -107.793 Base-Backbone interact. energy: -0.050 local terms energy: -122.446323 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.828 (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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -475.280538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.280538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.385444 (E_RNA) where: Base-Base interactions energy: -330.244 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.380 local terms energy: -144.760792 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -39.942 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: 170 Temperature: 0.950000 Total energy: -454.075813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.075813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.407082 (E_RNA) where: Base-Base interactions energy: -308.462 where: short stacking energy: -130.394 Base-Backbone interact. energy: -0.196 local terms energy: -147.748687 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -455.491808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.491808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.580197 (E_RNA) where: Base-Base interactions energy: -309.961 where: short stacking energy: -150.515 Base-Backbone interact. energy: -0.320 local terms energy: -145.299593 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -42.130 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: 170 Temperature: 1.050000 Total energy: -426.469373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.469373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.755031 (E_RNA) where: Base-Base interactions energy: -283.173 where: short stacking energy: -130.451 Base-Backbone interact. energy: -0.800 local terms energy: -142.781733 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -432.518374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.518374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.736837 (E_RNA) where: Base-Base interactions energy: -291.666 where: short stacking energy: -142.047 Base-Backbone interact. energy: -0.003 local terms energy: -141.067766 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -43.504 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: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -403.343302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.343302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.573900 (E_RNA) where: Base-Base interactions energy: -268.328 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.001 local terms energy: -135.245700 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -378.213336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.213336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.760556 (E_RNA) where: Base-Base interactions energy: -253.613 where: short stacking energy: -110.086 Base-Backbone interact. energy: -0.042 local terms energy: -125.105329 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -392.269932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.269932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.388222 (E_RNA) where: Base-Base interactions energy: -270.371 where: short stacking energy: -120.918 Base-Backbone interact. energy: -0.343 local terms energy: -122.673871 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -379.524304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.524304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.747358 (E_RNA) where: Base-Base interactions energy: -246.993 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.143 local terms energy: -132.610598 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -37.005 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: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -332.926960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.926960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.009894 (E_RNA) where: Base-Base interactions energy: -234.544 where: short stacking energy: -107.747 Base-Backbone interact. energy: 0.291 local terms energy: -98.756563 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -28.024 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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -486.305224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.305224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.408049 (E_RNA) where: Base-Base interactions energy: -339.993 where: short stacking energy: -143.536 Base-Backbone interact. energy: 1.085 local terms energy: -147.499825 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -40.016 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: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -453.870449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.870449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.983142 (E_RNA) where: Base-Base interactions energy: -320.384 where: short stacking energy: -144.569 Base-Backbone interact. energy: -0.225 local terms energy: -133.374338 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -441.536436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.536436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.638226 (E_RNA) where: Base-Base interactions energy: -303.656 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.105 local terms energy: -137.877398 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -42.307 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -448.630919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.630919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.817838 (E_RNA) where: Base-Base interactions energy: -319.842 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.034 local terms energy: -128.941313 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -425.769929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.769929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.011268 (E_RNA) where: Base-Base interactions energy: -281.244 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.415 local terms energy: -144.352879 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -39.476 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -395.206427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.206427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.456699 (E_RNA) where: Base-Base interactions energy: -261.714 where: short stacking energy: -117.527 Base-Backbone interact. energy: -0.325 local terms energy: -135.418323 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -387.899033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.899033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.174396 (E_RNA) where: Base-Base interactions energy: -259.340 where: short stacking energy: -130.516 Base-Backbone interact. energy: -0.696 local terms energy: -129.138239 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -401.145618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.145618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.895234 (E_RNA) where: Base-Base interactions energy: -278.513 where: short stacking energy: -124.944 Base-Backbone interact. energy: -0.435 local terms energy: -123.947948 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -367.268681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.268681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.931450 (E_RNA) where: Base-Base interactions energy: -239.983 where: short stacking energy: -114.312 Base-Backbone interact. energy: -0.201 local terms energy: -127.746937 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -34.504 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: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -377.215018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.215018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.772469 (E_RNA) where: Base-Base interactions energy: -262.974 where: short stacking energy: -117.613 Base-Backbone interact. energy: -0.003 local terms energy: -114.795316 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -490.915836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.915836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.104580 (E_RNA) where: Base-Base interactions energy: -345.254 where: short stacking energy: -147.762 Base-Backbone interact. energy: -0.768 local terms energy: -145.082383 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -453.972750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.972750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.320068 (E_RNA) where: Base-Base interactions energy: -316.633 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.605 local terms energy: -137.082115 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -45.163 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: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -467.663924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.663924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.682961 (E_RNA) where: Base-Base interactions energy: -325.053 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.683 local terms energy: -141.946031 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -442.919168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.919168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.062540 (E_RNA) where: Base-Base interactions energy: -297.714 where: short stacking energy: -133.866 Base-Backbone interact. energy: -0.610 local terms energy: -144.738478 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -439.963205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.963205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.053689 (E_RNA) where: Base-Base interactions energy: -298.009 where: short stacking energy: -141.475 Base-Backbone interact. energy: -0.001 local terms energy: -143.044084 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -403.392921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.392921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.420292 (E_RNA) where: Base-Base interactions energy: -272.728 where: short stacking energy: -126.811 Base-Backbone interact. energy: -0.421 local terms energy: -132.270934 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -393.097730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.097730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.456476 (E_RNA) where: Base-Base interactions energy: -258.508 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.774 local terms energy: -134.175117 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.359 (S_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: 172 Temperature: 1.250000 Total energy: -371.750282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.750282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.823190 (E_RNA) where: Base-Base interactions energy: -249.020 where: short stacking energy: -108.014 Base-Backbone interact. energy: 0.608 local terms energy: -125.411173 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -354.704064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.704064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.275222 (E_RNA) where: Base-Base interactions energy: -228.979 where: short stacking energy: -105.891 Base-Backbone interact. energy: 0.955 local terms energy: -127.250476 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -29.616 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: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -345.879314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.879314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.273539 (E_RNA) where: Base-Base interactions energy: -235.272 where: short stacking energy: -104.930 Base-Backbone interact. energy: -0.199 local terms energy: -110.802857 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -474.261138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.261138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.372913 (E_RNA) where: Base-Base interactions energy: -332.928 where: short stacking energy: -145.870 Base-Backbone interact. energy: -0.233 local terms energy: -141.212452 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -36.146 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -472.224494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.224494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.329972 (E_RNA) where: Base-Base interactions energy: -325.212 where: short stacking energy: -145.080 Base-Backbone interact. energy: 2.180 local terms energy: -149.297890 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -459.504509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.504509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.747399 (E_RNA) where: Base-Base interactions energy: -317.212 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.033 local terms energy: -142.502605 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -41.759 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: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -454.345881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.345881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.409045 (E_RNA) where: Base-Base interactions energy: -318.688 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.326 local terms energy: -135.395158 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -44.006 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: 173 Temperature: 1.100000 Total energy: -415.101321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.101321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.212623 (E_RNA) where: Base-Base interactions energy: -285.452 where: short stacking energy: -130.707 Base-Backbone interact. energy: -0.594 local terms energy: -129.166249 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -395.211972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.211972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.493251 (E_RNA) where: Base-Base interactions energy: -264.370 where: short stacking energy: -129.011 Base-Backbone interact. energy: -0.181 local terms energy: -130.942204 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -379.748346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.122700 (E_RNA) where: Base-Base interactions energy: -263.290 where: short stacking energy: -118.972 Base-Backbone interact. energy: -0.335 local terms energy: -116.497541 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -35.825 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: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -395.989441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.989441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.643601 (E_RNA) where: Base-Base interactions energy: -275.807 where: short stacking energy: -129.532 Base-Backbone interact. energy: -0.298 local terms energy: -120.538950 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -371.761287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.761287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.075677 (E_RNA) where: Base-Base interactions energy: -253.859 where: short stacking energy: -114.581 Base-Backbone interact. energy: -0.253 local terms energy: -117.963669 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -33.997 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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -350.582756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.582756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.310587 (E_RNA) where: Base-Base interactions energy: -238.068 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.322 local terms energy: -116.919791 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -473.057805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.057805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.250419 (E_RNA) where: Base-Base interactions energy: -325.924 where: short stacking energy: -143.579 Base-Backbone interact. energy: -0.362 local terms energy: -146.964886 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -476.671590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.671590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.871554 (E_RNA) where: Base-Base interactions energy: -328.289 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.388 local terms energy: -148.194587 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -39.518 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -447.675624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.675624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.929191 (E_RNA) where: Base-Base interactions energy: -305.358 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.190 local terms energy: -142.380874 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -43.249 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: 174 Temperature: 1.050000 Total energy: -425.669520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.669520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.135478 (E_RNA) where: Base-Base interactions energy: -291.986 where: short stacking energy: -132.310 Base-Backbone interact. energy: -1.056 local terms energy: -133.093231 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -410.600631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.600631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.221234 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.167 local terms energy: -139.119310 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -429.007521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.007521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.108493 (E_RNA) where: Base-Base interactions energy: -282.347 where: short stacking energy: -139.478 Base-Backbone interact. energy: 0.238 local terms energy: -146.999778 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -429.089636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.089636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.324342 (E_RNA) where: Base-Base interactions energy: -302.131 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.787 local terms energy: -126.406575 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -373.730346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.730346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.769715 (E_RNA) where: Base-Base interactions energy: -248.518 where: short stacking energy: -115.596 Base-Backbone interact. energy: 0.076 local terms energy: -125.327602 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -361.303716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.303716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.553730 (E_RNA) where: Base-Base interactions energy: -231.205 where: short stacking energy: -94.312 Base-Backbone interact. energy: -0.160 local terms energy: -130.188372 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -351.421040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.421040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.560188 (E_RNA) where: Base-Base interactions energy: -236.532 where: short stacking energy: -104.947 Base-Backbone interact. energy: -0.494 local terms energy: -114.534356 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -477.795629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.795629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.059566 (E_RNA) where: Base-Base interactions energy: -337.026 where: short stacking energy: -149.184 Base-Backbone interact. energy: 0.196 local terms energy: -141.229947 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -449.934039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.934039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.623147 (E_RNA) where: Base-Base interactions energy: -306.137 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.248 local terms energy: -144.238314 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -462.503772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.503772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.613897 (E_RNA) where: Base-Base interactions energy: -325.694 where: short stacking energy: -129.383 Base-Backbone interact. energy: 1.170 local terms energy: -138.089413 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -34.938 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: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -434.606168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.606168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.063464 (E_RNA) where: Base-Base interactions energy: -292.159 where: short stacking energy: -134.075 Base-Backbone interact. energy: -0.047 local terms energy: -142.856660 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -444.578299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.578299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.110691 (E_RNA) where: Base-Base interactions energy: -304.578 where: short stacking energy: -137.347 Base-Backbone interact. energy: -0.232 local terms energy: -141.301125 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -431.209167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.209167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.452811 (E_RNA) where: Base-Base interactions energy: -288.816 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.631 local terms energy: -142.005523 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -46.540 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -413.771833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.771833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.101681 (E_RNA) where: Base-Base interactions energy: -278.131 where: short stacking energy: -116.638 Base-Backbone interact. energy: -0.506 local terms energy: -135.464459 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -38.441 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: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -357.328950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.549976 (E_RNA) where: Base-Base interactions energy: -247.007 where: short stacking energy: -110.765 Base-Backbone interact. energy: -0.271 local terms energy: -110.272757 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -30.599 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -381.433986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.433986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.050003 (E_RNA) where: Base-Base interactions energy: -262.897 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.020 local terms energy: -119.132647 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -356.755746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.755746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.219629 (E_RNA) where: Base-Base interactions energy: -242.605 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.641 local terms energy: -113.974394 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -467.420825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.420825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.493533 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.010 local terms energy: -156.269970 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -472.075953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.075953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.121497 (E_RNA) where: Base-Base interactions energy: -328.259 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.722 local terms energy: -143.139787 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -455.053688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.053688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.133133 (E_RNA) where: Base-Base interactions energy: -305.752 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.005 local terms energy: -149.376162 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -456.592689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.592689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.667917 (E_RNA) where: Base-Base interactions energy: -323.684 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.196 local terms energy: -132.787559 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -38.567 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -418.612017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.612017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.634823 (E_RNA) where: Base-Base interactions energy: -293.485 where: short stacking energy: -125.050 Base-Backbone interact. energy: -1.129 local terms energy: -124.020460 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -34.650 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -432.432604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.432604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.068962 (E_RNA) where: Base-Base interactions energy: -303.779 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.005 local terms energy: -131.284648 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -407.127284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.127284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.159728 (E_RNA) where: Base-Base interactions energy: -281.252 where: short stacking energy: -127.428 Base-Backbone interact. energy: -0.100 local terms energy: -126.807265 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -37.300 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: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -370.300490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.300490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.514166 (E_RNA) where: Base-Base interactions energy: -249.419 where: short stacking energy: -110.025 Base-Backbone interact. energy: -0.540 local terms energy: -120.554817 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -397.907841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.907841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.579437 (E_RNA) where: Base-Base interactions energy: -282.645 where: short stacking energy: -131.466 Base-Backbone interact. energy: -1.387 local terms energy: -115.547429 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -36.087 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -354.057231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.057231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.868915 (E_RNA) where: Base-Base interactions energy: -235.055 where: short stacking energy: -123.644 Base-Backbone interact. energy: -2.601 local terms energy: -117.213108 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -462.204121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.204121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.430612 (E_RNA) where: Base-Base interactions energy: -307.650 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.013 local terms energy: -154.767113 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -43.633 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: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -464.856211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.856211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.903486 (E_RNA) where: Base-Base interactions energy: -308.738 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.343 local terms energy: -155.822064 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -46.602 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -455.774954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.774954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.391247 (E_RNA) where: Base-Base interactions energy: -311.444 where: short stacking energy: -139.680 Base-Backbone interact. energy: -0.305 local terms energy: -144.641681 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -449.499112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.499112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.567142 (E_RNA) where: Base-Base interactions energy: -312.454 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.512 local terms energy: -136.600486 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -37.535 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: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -435.270232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.270232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.846655 (E_RNA) where: Base-Base interactions energy: -311.316 where: short stacking energy: -135.295 Base-Backbone interact. energy: -1.033 local terms energy: -123.497493 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -445.979254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.979254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.239870 (E_RNA) where: Base-Base interactions energy: -293.351 where: short stacking energy: -140.062 Base-Backbone interact. energy: -0.060 local terms energy: -152.829232 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -391.966546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.966546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.964443 (E_RNA) where: Base-Base interactions energy: -268.663 where: short stacking energy: -115.140 Base-Backbone interact. energy: -0.205 local terms energy: -124.096467 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -394.385099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.385099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.662939 (E_RNA) where: Base-Base interactions energy: -270.140 where: short stacking energy: -123.103 Base-Backbone interact. energy: -0.011 local terms energy: -124.512130 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -36.154 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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -367.699129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.699129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.220480 (E_RNA) where: Base-Base interactions energy: -248.215 where: short stacking energy: -117.290 Base-Backbone interact. energy: -1.285 local terms energy: -118.720678 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -360.895489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.895489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.107472 (E_RNA) where: Base-Base interactions energy: -262.261 where: short stacking energy: -123.020 Base-Backbone interact. energy: -0.396 local terms energy: -98.449962 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -6.524 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -462.253458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.253458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.359246 (E_RNA) where: Base-Base interactions energy: -307.915 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.670 local terms energy: -153.774085 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -457.317536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.317536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.656846 (E_RNA) where: Base-Base interactions energy: -309.486 where: short stacking energy: -151.528 Base-Backbone interact. energy: 1.143 local terms energy: -149.313836 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -465.968805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.968805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.161650 (E_RNA) where: Base-Base interactions energy: -324.214 where: short stacking energy: -142.957 Base-Backbone interact. energy: 0.475 local terms energy: -142.422381 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -456.868473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.868473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.882210 (E_RNA) where: Base-Base interactions energy: -323.808 where: short stacking energy: -134.932 Base-Backbone interact. energy: -0.262 local terms energy: -132.811729 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -37.467 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: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -443.082527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.082527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.278425 (E_RNA) where: Base-Base interactions energy: -303.290 where: short stacking energy: -144.056 Base-Backbone interact. energy: -0.023 local terms energy: -139.964913 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -43.599 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -420.860619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.860619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.086827 (E_RNA) where: Base-Base interactions energy: -288.856 where: short stacking energy: -123.598 Base-Backbone interact. energy: -0.503 local terms energy: -131.727671 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -412.645320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.645320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.837981 (E_RNA) where: Base-Base interactions energy: -295.631 where: short stacking energy: -115.766 Base-Backbone interact. energy: 0.977 local terms energy: -119.183584 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -374.217074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.217074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.394575 (E_RNA) where: Base-Base interactions energy: -246.058 where: short stacking energy: -114.946 Base-Backbone interact. energy: -0.146 local terms energy: -129.190432 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -358.222619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.222619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.732480 (E_RNA) where: Base-Base interactions energy: -239.307 where: short stacking energy: -98.270 Base-Backbone interact. energy: -0.807 local terms energy: -118.618945 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -26.482 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: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -344.649573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.649573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.946323 (E_RNA) where: Base-Base interactions energy: -224.282 where: short stacking energy: -104.297 Base-Backbone interact. energy: -0.188 local terms energy: -120.476796 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -464.670411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.670411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.752455 (E_RNA) where: Base-Base interactions energy: -316.997 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.015 local terms energy: -147.739767 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -41.491 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -476.126577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.126577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.433173 (E_RNA) where: Base-Base interactions energy: -317.165 where: short stacking energy: -136.893 Base-Backbone interact. energy: -0.155 local terms energy: -159.112369 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -41.374 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -457.651831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.651831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.862762 (E_RNA) where: Base-Base interactions energy: -307.980 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.014 local terms energy: -151.868883 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -453.058944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.058944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.459363 (E_RNA) where: Base-Base interactions energy: -304.510 where: short stacking energy: -146.900 Base-Backbone interact. energy: -0.392 local terms energy: -148.556609 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -45.961 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -445.304277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.304277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.952811 (E_RNA) where: Base-Base interactions energy: -307.297 where: short stacking energy: -128.731 Base-Backbone interact. energy: -1.492 local terms energy: -137.163719 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.649 (S_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: 179 Temperature: 1.150000 Total energy: -418.286803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.286803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.524800 (E_RNA) where: Base-Base interactions energy: -282.401 where: short stacking energy: -134.482 Base-Backbone interact. energy: -0.447 local terms energy: -137.677242 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -42.088 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: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -387.677235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.677235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.947005 (E_RNA) where: Base-Base interactions energy: -260.062 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.023 local terms energy: -127.862576 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -398.118990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.118990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.240078 (E_RNA) where: Base-Base interactions energy: -258.462 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.012 local terms energy: -140.766326 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -369.652455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.652455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.717115 (E_RNA) where: Base-Base interactions energy: -248.521 where: short stacking energy: -117.090 Base-Backbone interact. energy: -0.302 local terms energy: -121.894018 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -343.483683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.483683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.197763 (E_RNA) where: Base-Base interactions energy: -228.574 where: short stacking energy: -106.604 Base-Backbone interact. energy: 2.934 local terms energy: -119.557445 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 1.714 (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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -472.326694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.326694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.395049 (E_RNA) where: Base-Base interactions energy: -316.924 where: short stacking energy: -142.864 Base-Backbone interact. energy: -0.258 local terms energy: -155.213388 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -43.901 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: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -448.947061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.947061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.034702 (E_RNA) where: Base-Base interactions energy: -302.994 where: short stacking energy: -131.789 Base-Backbone interact. energy: 0.618 local terms energy: -146.659071 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -37.192 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: 180 Temperature: 1.000000 Total energy: -451.890406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.890406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.413107 (E_RNA) where: Base-Base interactions energy: -306.298 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.588 local terms energy: -145.527769 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -445.463879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.463879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.149403 (E_RNA) where: Base-Base interactions energy: -295.513 where: short stacking energy: -132.704 Base-Backbone interact. energy: 0.471 local terms energy: -152.107595 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -435.554871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.554871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.122304 (E_RNA) where: Base-Base interactions energy: -298.403 where: short stacking energy: -132.018 Base-Backbone interact. energy: -0.221 local terms energy: -137.498735 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -447.363416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.363416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.450161 (E_RNA) where: Base-Base interactions energy: -312.193 where: short stacking energy: -130.663 Base-Backbone interact. energy: -0.130 local terms energy: -135.127257 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -434.922080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.922080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.221837 (E_RNA) where: Base-Base interactions energy: -300.599 where: short stacking energy: -144.576 Base-Backbone interact. energy: -0.013 local terms energy: -134.610325 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -383.641720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.641720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.740260 (E_RNA) where: Base-Base interactions energy: -261.087 where: short stacking energy: -112.909 Base-Backbone interact. energy: -0.254 local terms energy: -122.399310 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -35.901 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: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -349.149927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.149927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.998033 (E_RNA) where: Base-Base interactions energy: -233.492 where: short stacking energy: -110.992 Base-Backbone interact. energy: -0.206 local terms energy: -118.300556 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -33.531 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: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -362.708351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.708351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.105358 (E_RNA) where: Base-Base interactions energy: -252.386 where: short stacking energy: -126.109 Base-Backbone interact. energy: -0.003 local terms energy: -110.716420 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -476.166086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.166086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.407841 (E_RNA) where: Base-Base interactions energy: -322.665 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.637 local terms energy: -153.105848 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -46.736 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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -466.792420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.792420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.049116 (E_RNA) where: Base-Base interactions energy: -307.934 where: short stacking energy: -146.354 Base-Backbone interact. energy: -0.533 local terms energy: -158.582441 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -46.704 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: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -448.676245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.676245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.707868 (E_RNA) where: Base-Base interactions energy: -307.450 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.597 local terms energy: -140.660482 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -42.485 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: 181 Temperature: 1.050000 Total energy: -447.973149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.973149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.739254 (E_RNA) where: Base-Base interactions energy: -304.189 where: short stacking energy: -139.277 Base-Backbone interact. energy: 0.763 local terms energy: -145.312588 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -436.770166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.770166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.947994 (E_RNA) where: Base-Base interactions energy: -296.229 where: short stacking energy: -148.063 Base-Backbone interact. energy: -1.497 local terms energy: -140.222488 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 1.178 (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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -428.780907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.780907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.369842 (E_RNA) where: Base-Base interactions energy: -294.163 where: short stacking energy: -133.689 Base-Backbone interact. energy: -0.169 local terms energy: -135.037964 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -420.469121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.469121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.614443 (E_RNA) where: Base-Base interactions energy: -286.116 where: short stacking energy: -134.533 Base-Backbone interact. energy: -0.252 local terms energy: -134.246550 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -43.204 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: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -388.900592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.900592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.411038 (E_RNA) where: Base-Base interactions energy: -254.581 where: short stacking energy: -112.971 Base-Backbone interact. energy: -1.332 local terms energy: -133.498281 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -35.706 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -336.617148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.617148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.811113 (E_RNA) where: Base-Base interactions energy: -229.587 where: short stacking energy: -111.632 Base-Backbone interact. energy: -0.601 local terms energy: -106.622547 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -27.784 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -357.102269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.102269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.334897 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.623 local terms energy: -116.851634 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -471.977609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.977609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.105732 (E_RNA) where: Base-Base interactions energy: -311.154 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.568 local terms energy: -160.383605 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -469.564139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.564139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.717553 (E_RNA) where: Base-Base interactions energy: -327.094 where: short stacking energy: -147.929 Base-Backbone interact. energy: -0.462 local terms energy: -142.162040 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -42.605 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -439.204793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.204793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.321241 (E_RNA) where: Base-Base interactions energy: -301.503 where: short stacking energy: -141.176 Base-Backbone interact. energy: 0.687 local terms energy: -138.505382 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -42.876 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: 182 Temperature: 1.050000 Total energy: -448.943462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.943462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.649081 (E_RNA) where: Base-Base interactions energy: -309.946 where: short stacking energy: -141.645 Base-Backbone interact. energy: -0.185 local terms energy: -140.518062 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 1.706 (S_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: 182 Temperature: 1.100000 Total energy: -408.428330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.428330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.644110 (E_RNA) where: Base-Base interactions energy: -269.542 where: short stacking energy: -126.062 Base-Backbone interact. energy: -0.608 local terms energy: -138.493740 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -39.181 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -423.205577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.205577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.270684 (E_RNA) where: Base-Base interactions energy: -281.337 where: short stacking energy: -127.789 Base-Backbone interact. energy: -0.075 local terms energy: -141.857937 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -41.169 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: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -404.328630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.328630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.794587 (E_RNA) where: Base-Base interactions energy: -284.215 where: short stacking energy: -131.566 Base-Backbone interact. energy: 1.733 local terms energy: -124.312567 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -359.666346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.666346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.435518 (E_RNA) where: Base-Base interactions energy: -233.967 where: short stacking energy: -100.391 Base-Backbone interact. energy: -1.004 local terms energy: -125.464290 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -376.276852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.276852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.886049 (E_RNA) where: Base-Base interactions energy: -256.280 where: short stacking energy: -109.486 Base-Backbone interact. energy: -0.580 local terms energy: -120.026325 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -343.656434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.656434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.371451 (E_RNA) where: Base-Base interactions energy: -232.167 where: short stacking energy: -93.544 Base-Backbone interact. energy: -0.440 local terms energy: -112.763777 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -469.517405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.517405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.680095 (E_RNA) where: Base-Base interactions energy: -320.334 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.014 local terms energy: -149.332125 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -465.856754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.856754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.138843 (E_RNA) where: Base-Base interactions energy: -318.394 where: short stacking energy: -137.547 Base-Backbone interact. energy: -1.372 local terms energy: -146.372624 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -42.410 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: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -461.291435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.291435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.644133 (E_RNA) where: Base-Base interactions energy: -317.377 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.011 local terms energy: -145.255761 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -445.292763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.292763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.567134 (E_RNA) where: Base-Base interactions energy: -299.963 where: short stacking energy: -144.601 Base-Backbone interact. energy: -0.285 local terms energy: -145.319279 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -411.260710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.260710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.334944 (E_RNA) where: Base-Base interactions energy: -272.105 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.180 local terms energy: -139.049631 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -427.018328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.018328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.147675 (E_RNA) where: Base-Base interactions energy: -291.055 where: short stacking energy: -127.331 Base-Backbone interact. energy: -1.236 local terms energy: -134.856523 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -36.537 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: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -408.153447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.153447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.976973 (E_RNA) where: Base-Base interactions energy: -269.887 where: short stacking energy: -128.684 Base-Backbone interact. energy: -0.498 local terms energy: -138.591782 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -396.677117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.677117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.258938 (E_RNA) where: Base-Base interactions energy: -272.244 where: short stacking energy: -122.622 Base-Backbone interact. energy: 1.901 local terms energy: -126.916488 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -364.610773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.610773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.462939 (E_RNA) where: Base-Base interactions energy: -242.956 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.169 local terms energy: -122.337859 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -38.664 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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -349.385635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.385635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.030312 (E_RNA) where: Base-Base interactions energy: -239.133 where: short stacking energy: -99.161 Base-Backbone interact. energy: -1.321 local terms energy: -110.576499 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 1.645 (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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -475.837540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.837540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.909013 (E_RNA) where: Base-Base interactions energy: -330.952 where: short stacking energy: -151.255 Base-Backbone interact. energy: 0.588 local terms energy: -145.544547 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -39.739 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -467.109913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.109913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.192060 (E_RNA) where: Base-Base interactions energy: -324.203 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.118 local terms energy: -142.871314 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -42.115 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: 184 Temperature: 1.000000 Total energy: -456.902009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.902009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.480738 (E_RNA) where: Base-Base interactions energy: -311.873 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.006 local terms energy: -145.602184 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -444.002783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.002783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.247139 (E_RNA) where: Base-Base interactions energy: -305.489 where: short stacking energy: -148.202 Base-Backbone interact. energy: 1.379 local terms energy: -140.136683 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -44.047 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -437.637303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.637303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.637303 (E_RNA) where: Base-Base interactions energy: -303.169 where: short stacking energy: -130.167 Base-Backbone interact. energy: -0.026 local terms energy: -134.442174 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -36.468 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: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -382.683949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.683949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.901597 (E_RNA) where: Base-Base interactions energy: -259.066 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.126 local terms energy: -124.709989 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -392.115240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.115240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.785930 (E_RNA) where: Base-Base interactions energy: -261.716 where: short stacking energy: -124.284 Base-Backbone interact. energy: -0.664 local terms energy: -130.405878 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -388.993216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.993216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.529925 (E_RNA) where: Base-Base interactions energy: -256.431 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.157 local terms energy: -133.941351 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -366.512880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.512880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.887367 (E_RNA) where: Base-Base interactions energy: -231.686 where: short stacking energy: -117.737 Base-Backbone interact. energy: 0.510 local terms energy: -135.711510 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -331.412314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.412314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.879056 (E_RNA) where: Base-Base interactions energy: -232.850 where: short stacking energy: -93.584 Base-Backbone interact. energy: 5.116 local terms energy: -109.144763 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -479.071582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.071582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.547919 (E_RNA) where: Base-Base interactions energy: -328.590 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.382 local terms energy: -150.575510 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -40.208 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -448.015392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.015392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.876902 (E_RNA) where: Base-Base interactions energy: -301.373 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.287 local terms energy: -147.216816 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -453.993408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.993408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.174936 (E_RNA) where: Base-Base interactions energy: -306.086 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.116 local terms energy: -147.972607 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -432.361060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.361060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.409020 (E_RNA) where: Base-Base interactions energy: -304.844 where: short stacking energy: -129.372 Base-Backbone interact. energy: -0.652 local terms energy: -126.912699 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -36.373 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: 185 Temperature: 1.100000 Total energy: -421.489633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.489633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.530434 (E_RNA) where: Base-Base interactions energy: -285.259 where: short stacking energy: -121.688 Base-Backbone interact. energy: -0.147 local terms energy: -136.124654 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -41.684 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: 185 Temperature: 1.150000 Total energy: -389.057156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.057156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.288460 (E_RNA) where: Base-Base interactions energy: -253.287 where: short stacking energy: -118.193 Base-Backbone interact. energy: -0.608 local terms energy: -135.393292 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -390.842754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.842754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.069707 (E_RNA) where: Base-Base interactions energy: -271.286 where: short stacking energy: -117.157 Base-Backbone interact. energy: -0.133 local terms energy: -119.650492 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -27.003 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -376.348813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.348813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.526097 (E_RNA) where: Base-Base interactions energy: -252.647 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.654 local terms energy: -123.224837 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -35.792 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -373.924397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.924397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.650355 (E_RNA) where: Base-Base interactions energy: -255.309 where: short stacking energy: -116.983 Base-Backbone interact. energy: -0.161 local terms energy: -119.180593 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -330.128129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.128129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.376310 (E_RNA) where: Base-Base interactions energy: -214.352 where: short stacking energy: -102.289 Base-Backbone interact. energy: -0.158 local terms energy: -115.865989 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -32.451 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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -475.877296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.877296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.358015 (E_RNA) where: Base-Base interactions energy: -327.890 where: short stacking energy: -141.397 Base-Backbone interact. energy: -1.622 local terms energy: -147.846013 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -455.009216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.009216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.115654 (E_RNA) where: Base-Base interactions energy: -319.075 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.014 local terms energy: -137.026134 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -449.111147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.111147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.516522 (E_RNA) where: Base-Base interactions energy: -298.702 where: short stacking energy: -129.238 Base-Backbone interact. energy: -0.173 local terms energy: -150.642245 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -445.840983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.840983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.127201 (E_RNA) where: Base-Base interactions energy: -294.011 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.695 local terms energy: -151.421659 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -384.869686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.869686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.256033 (E_RNA) where: Base-Base interactions energy: -249.911 where: short stacking energy: -111.149 Base-Backbone interact. energy: -0.724 local terms energy: -135.621332 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -397.988908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.988908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.026441 (E_RNA) where: Base-Base interactions energy: -263.018 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.216 local terms energy: -134.792588 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -39.243 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: 186 Temperature: 1.200000 Total energy: -394.622274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.622274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.884873 (E_RNA) where: Base-Base interactions energy: -260.128 where: short stacking energy: -118.711 Base-Backbone interact. energy: -1.096 local terms energy: -133.660564 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -37.909 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: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -380.670336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.670336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.519643 (E_RNA) where: Base-Base interactions energy: -259.493 where: short stacking energy: -109.194 Base-Backbone interact. energy: 3.804 local terms energy: -126.830745 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -369.970994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.970994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.105350 (E_RNA) where: Base-Base interactions energy: -240.958 where: short stacking energy: -115.261 Base-Backbone interact. energy: -0.449 local terms energy: -130.698471 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -356.923736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.923736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.187864 (E_RNA) where: Base-Base interactions energy: -256.611 where: short stacking energy: -100.719 Base-Backbone interact. energy: 1.226 local terms energy: -101.802663 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -474.952752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.952752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.656874 (E_RNA) where: Base-Base interactions energy: -329.194 where: short stacking energy: -136.367 Base-Backbone interact. energy: -0.085 local terms energy: -147.377812 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -462.409280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.409280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.698197 (E_RNA) where: Base-Base interactions energy: -311.149 where: short stacking energy: -144.652 Base-Backbone interact. energy: -0.125 local terms energy: -151.424186 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -458.987422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.987422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.508087 (E_RNA) where: Base-Base interactions energy: -313.706 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.110 local terms energy: -146.692346 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -442.240756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.240756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.423321 (E_RNA) where: Base-Base interactions energy: -295.695 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.464 local terms energy: -146.264188 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -43.944 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: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -404.031767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.031767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.320319 (E_RNA) where: Base-Base interactions energy: -272.880 where: short stacking energy: -122.577 Base-Backbone interact. energy: 0.337 local terms energy: -131.777464 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -391.916766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.916766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.037994 (E_RNA) where: Base-Base interactions energy: -260.231 where: short stacking energy: -123.814 Base-Backbone interact. energy: 0.563 local terms energy: -132.370278 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -386.107823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.107823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.264836 (E_RNA) where: Base-Base interactions energy: -255.041 where: short stacking energy: -104.515 Base-Backbone interact. energy: -0.619 local terms energy: -130.604439 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -382.839153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.839153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.240987 (E_RNA) where: Base-Base interactions energy: -261.956 where: short stacking energy: -118.296 Base-Backbone interact. energy: -0.611 local terms energy: -121.674196 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -352.418816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.418816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.564337 (E_RNA) where: Base-Base interactions energy: -229.125 where: short stacking energy: -107.986 Base-Backbone interact. energy: -0.481 local terms energy: -122.958132 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -348.840024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.840024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.816875 (E_RNA) where: Base-Base interactions energy: -224.569 where: short stacking energy: -104.392 Base-Backbone interact. energy: -0.610 local terms energy: -124.638510 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -468.386251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.435339 (E_RNA) where: Base-Base interactions energy: -321.878 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.001 local terms energy: -146.555763 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -476.485136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.485136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.056655 (E_RNA) where: Base-Base interactions energy: -325.380 where: short stacking energy: -140.751 Base-Backbone interact. energy: -0.245 local terms energy: -151.431847 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -42.646 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: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -451.093492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.093492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.240780 (E_RNA) where: Base-Base interactions energy: -316.064 where: short stacking energy: -135.337 Base-Backbone interact. energy: -0.275 local terms energy: -134.901535 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -39.927 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: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -448.311478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.311478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.658711 (E_RNA) where: Base-Base interactions energy: -301.383 where: short stacking energy: -137.093 Base-Backbone interact. energy: -0.807 local terms energy: -146.468713 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -440.482877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.482877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.860040 (E_RNA) where: Base-Base interactions energy: -298.360 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.018 local terms energy: -144.481870 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -436.122058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.122058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.638608 (E_RNA) where: Base-Base interactions energy: -305.585 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.311 local terms energy: -130.742085 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -37.308 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -386.230502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.230502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.441295 (E_RNA) where: Base-Base interactions energy: -255.135 where: short stacking energy: -119.679 Base-Backbone interact. energy: -0.155 local terms energy: -131.151535 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -38.274 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: 188 Temperature: 1.250000 Total energy: -371.290226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.290226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.531166 (E_RNA) where: Base-Base interactions energy: -252.916 where: short stacking energy: -124.974 Base-Backbone interact. energy: 0.177 local terms energy: -118.791760 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -29.949 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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -362.741185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.741185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.902290 (E_RNA) where: Base-Base interactions energy: -242.033 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.128 local terms energy: -120.741654 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -33.029 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: 188 Temperature: 1.350000 Total energy: -349.414516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.414516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.562506 (E_RNA) where: Base-Base interactions energy: -244.104 where: short stacking energy: -106.874 Base-Backbone interact. energy: -0.316 local terms energy: -106.142029 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -463.118321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.118321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.348735 (E_RNA) where: Base-Base interactions energy: -316.437 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.061 local terms energy: -146.850994 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -462.537096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.537096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.633154 (E_RNA) where: Base-Base interactions energy: -338.118 where: short stacking energy: -149.058 Base-Backbone interact. energy: 0.231 local terms energy: -124.746374 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -42.948 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -449.443575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.443575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.918977 (E_RNA) where: Base-Base interactions energy: -300.441 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.046 local terms energy: -149.431465 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -436.146026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.146026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.295321 (E_RNA) where: Base-Base interactions energy: -302.545 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.245 local terms energy: -135.504783 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -447.560416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.560416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.338513 (E_RNA) where: Base-Base interactions energy: -301.988 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.174 local terms energy: -147.176660 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -438.539629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.539629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.652183 (E_RNA) where: Base-Base interactions energy: -301.699 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.351 local terms energy: -136.602849 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -38.229 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: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -401.120015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.120015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.821520 (E_RNA) where: Base-Base interactions energy: -279.407 where: short stacking energy: -125.000 Base-Backbone interact. energy: -0.004 local terms energy: -122.410209 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -38.133 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -354.723342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.723342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.771805 (E_RNA) where: Base-Base interactions energy: -226.069 where: short stacking energy: -100.533 Base-Backbone interact. energy: -0.320 local terms energy: -129.383570 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -382.036706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.036706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.459455 (E_RNA) where: Base-Base interactions energy: -266.292 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.998 local terms energy: -115.169737 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -371.363542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.363542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.889420 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.116 local terms energy: -117.990045 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -470.390125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.390125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.553210 (E_RNA) where: Base-Base interactions energy: -329.143 where: short stacking energy: -148.860 Base-Backbone interact. energy: -0.144 local terms energy: -141.265542 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -463.866647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.866647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.221171 (E_RNA) where: Base-Base interactions energy: -307.752 where: short stacking energy: -150.330 Base-Backbone interact. energy: -1.164 local terms energy: -155.304756 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -450.636738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.636738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.952441 (E_RNA) where: Base-Base interactions energy: -310.878 where: short stacking energy: -128.192 Base-Backbone interact. energy: -0.501 local terms energy: -140.573905 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -40.531 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -435.903112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.903112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.133378 (E_RNA) where: Base-Base interactions energy: -294.882 where: short stacking energy: -118.784 Base-Backbone interact. energy: -0.433 local terms energy: -140.818936 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -432.792347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.792347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.950746 (E_RNA) where: Base-Base interactions energy: -302.483 where: short stacking energy: -136.031 Base-Backbone interact. energy: -1.156 local terms energy: -129.311889 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -433.813266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.813266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.020760 (E_RNA) where: Base-Base interactions energy: -294.346 where: short stacking energy: -133.340 Base-Backbone interact. energy: -0.011 local terms energy: -139.664201 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -393.128044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.128044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.703810 (E_RNA) where: Base-Base interactions energy: -277.301 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.283 local terms energy: -116.119783 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -372.729234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.729234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.443359 (E_RNA) where: Base-Base interactions energy: -247.358 where: short stacking energy: -103.039 Base-Backbone interact. energy: 0.755 local terms energy: -127.840497 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -370.750544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.750544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.183328 (E_RNA) where: Base-Base interactions energy: -260.073 where: short stacking energy: -106.593 Base-Backbone interact. energy: 2.007 local terms energy: -113.117341 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -31.063 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: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -354.415970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.415970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.499627 (E_RNA) where: Base-Base interactions energy: -233.149 where: short stacking energy: -110.729 Base-Backbone interact. energy: -0.482 local terms energy: -121.868397 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -479.178134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.178134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.236301 (E_RNA) where: Base-Base interactions energy: -342.820 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.372 local terms energy: -136.044970 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -465.344675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.344675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.374831 (E_RNA) where: Base-Base interactions energy: -317.078 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.454 local terms energy: -147.843091 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -44.339 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: 191 Temperature: 1.000000 Total energy: -448.101658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.101658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.400182 (E_RNA) where: Base-Base interactions energy: -307.962 where: short stacking energy: -125.901 Base-Backbone interact. energy: -0.086 local terms energy: -141.352664 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 1.299 (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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -448.067753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.067753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.149946 (E_RNA) where: Base-Base interactions energy: -311.312 where: short stacking energy: -137.789 Base-Backbone interact. energy: -0.906 local terms energy: -135.931524 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -39.462 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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -432.947229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.947229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.150589 (E_RNA) where: Base-Base interactions energy: -303.750 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.663 local terms energy: -128.737608 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -36.536 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: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -421.280806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.280806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.051573 (E_RNA) where: Base-Base interactions energy: -283.814 where: short stacking energy: -119.718 Base-Backbone interact. energy: -0.889 local terms energy: -137.348544 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -38.434 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: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -408.827371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.827371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.295039 (E_RNA) where: Base-Base interactions energy: -278.399 where: short stacking energy: -121.758 Base-Backbone interact. energy: -1.190 local terms energy: -129.706001 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -38.020 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -387.884412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.884412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.461799 (E_RNA) where: Base-Base interactions energy: -264.278 where: short stacking energy: -115.238 Base-Backbone interact. energy: -0.434 local terms energy: -123.750106 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -370.520133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.520133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.309342 (E_RNA) where: Base-Base interactions energy: -234.412 where: short stacking energy: -113.336 Base-Backbone interact. energy: 0.545 local terms energy: -137.442200 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -346.635796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.635796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.101231 (E_RNA) where: Base-Base interactions energy: -240.212 where: short stacking energy: -111.843 Base-Backbone interact. energy: -1.543 local terms energy: -105.346225 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -480.909417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.909417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.910305 (E_RNA) where: Base-Base interactions energy: -330.274 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.299 local terms energy: -150.336409 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -460.994906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.994906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.038521 (E_RNA) where: Base-Base interactions energy: -309.653 where: short stacking energy: -147.228 Base-Backbone interact. energy: -0.199 local terms energy: -151.186977 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -451.298323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.298323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.645916 (E_RNA) where: Base-Base interactions energy: -313.217 where: short stacking energy: -128.736 Base-Backbone interact. energy: -0.365 local terms energy: -138.064149 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -455.768265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.768265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.238049 (E_RNA) where: Base-Base interactions energy: -314.743 where: short stacking energy: -132.252 Base-Backbone interact. energy: -1.394 local terms energy: -141.100687 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -436.861224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.861224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.065967 (E_RNA) where: Base-Base interactions energy: -307.948 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.331 local terms energy: -128.787358 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -39.941 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: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -437.433996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.433996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.498666 (E_RNA) where: Base-Base interactions energy: -289.012 where: short stacking energy: -135.859 Base-Backbone interact. energy: -0.317 local terms energy: -148.168731 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -367.785729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.785729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.936638 (E_RNA) where: Base-Base interactions energy: -252.323 where: short stacking energy: -127.480 Base-Backbone interact. energy: 0.956 local terms energy: -116.569317 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -36.834 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: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -377.435057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.435057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.648462 (E_RNA) where: Base-Base interactions energy: -260.868 where: short stacking energy: -108.501 Base-Backbone interact. energy: 0.331 local terms energy: -117.112227 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -367.729245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.729245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.708515 (E_RNA) where: Base-Base interactions energy: -260.663 where: short stacking energy: -108.958 Base-Backbone interact. energy: -0.497 local terms energy: -108.548677 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -349.141287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.141287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.357709 (E_RNA) where: Base-Base interactions energy: -240.514 where: short stacking energy: -106.466 Base-Backbone interact. energy: -0.136 local terms energy: -108.707349 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -480.692574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.692574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.812427 (E_RNA) where: Base-Base interactions energy: -330.334 where: short stacking energy: -145.111 Base-Backbone interact. energy: -1.307 local terms energy: -149.171958 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -470.717225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.717225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.816390 (E_RNA) where: Base-Base interactions energy: -321.791 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.619 local terms energy: -148.406961 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -47.012 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: 193 Temperature: 1.000000 Total energy: -451.492288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.492288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.575613 (E_RNA) where: Base-Base interactions energy: -307.519 where: short stacking energy: -136.361 Base-Backbone interact. energy: 0.498 local terms energy: -144.554175 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -38.722 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: 193 Temperature: 1.050000 Total energy: -451.224786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.224786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.027044 (E_RNA) where: Base-Base interactions energy: -310.389 where: short stacking energy: -120.921 Base-Backbone interact. energy: -0.447 local terms energy: -142.191244 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -39.019 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: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -416.113439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.113439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.383318 (E_RNA) where: Base-Base interactions energy: -282.794 where: short stacking energy: -120.956 Base-Backbone interact. energy: -0.201 local terms energy: -133.388469 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -39.690 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: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -431.134718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.134718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.381502 (E_RNA) where: Base-Base interactions energy: -284.992 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.327 local terms energy: -146.062783 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -40.696 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: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -381.645506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.645506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.888274 (E_RNA) where: Base-Base interactions energy: -250.914 where: short stacking energy: -117.145 Base-Backbone interact. energy: 0.742 local terms energy: -131.716323 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -34.256 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -373.227083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.227083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.753151 (E_RNA) where: Base-Base interactions energy: -259.643 where: short stacking energy: -114.486 Base-Backbone interact. energy: -0.248 local terms energy: -116.862255 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -35.001 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: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -356.168074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.168074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.819147 (E_RNA) where: Base-Base interactions energy: -240.429 where: short stacking energy: -109.474 Base-Backbone interact. energy: -0.285 local terms energy: -116.105748 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -31.864 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: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -338.405778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.405778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.010322 (E_RNA) where: Base-Base interactions energy: -232.429 where: short stacking energy: -96.294 Base-Backbone interact. energy: -0.314 local terms energy: -106.267524 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -24.075 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: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -473.029582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.029582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.178586 (E_RNA) where: Base-Base interactions energy: -313.865 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.414 local terms energy: -158.899620 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -47.436 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -471.824814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.824814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.993935 (E_RNA) where: Base-Base interactions energy: -326.750 where: short stacking energy: -141.754 Base-Backbone interact. energy: -0.913 local terms energy: -144.330586 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -448.495175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.495175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.630918 (E_RNA) where: Base-Base interactions energy: -307.192 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.458 local terms energy: -140.980575 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -455.082974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.082974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.256150 (E_RNA) where: Base-Base interactions energy: -313.861 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.533 local terms energy: -140.861470 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -37.798 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -423.783713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.783713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.690732 (E_RNA) where: Base-Base interactions energy: -292.561 where: short stacking energy: -130.764 Base-Backbone interact. energy: 1.739 local terms energy: -133.868979 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -400.197705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.197705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.242184 (E_RNA) where: Base-Base interactions energy: -276.489 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.294 local terms energy: -125.459390 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -383.065077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.065077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.507181 (E_RNA) where: Base-Base interactions energy: -259.193 where: short stacking energy: -122.913 Base-Backbone interact. energy: -0.261 local terms energy: -124.053288 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -373.910277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.910277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.996918 (E_RNA) where: Base-Base interactions energy: -263.948 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.399 local terms energy: -109.650060 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -27.799 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: 194 Temperature: 1.300000 Total energy: -355.356036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.356036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.933568 (E_RNA) where: Base-Base interactions energy: -242.185 where: short stacking energy: -109.304 Base-Backbone interact. energy: -0.843 local terms energy: -114.906014 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -352.078635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.078635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.602783 (E_RNA) where: Base-Base interactions energy: -238.872 where: short stacking energy: -104.592 Base-Backbone interact. energy: -0.707 local terms energy: -113.023505 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -461.012920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.012920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.388443 (E_RNA) where: Base-Base interactions energy: -310.877 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.101 local terms energy: -150.410795 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -47.240 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -466.610196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.610196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.919475 (E_RNA) where: Base-Base interactions energy: -320.335 where: short stacking energy: -145.008 Base-Backbone interact. energy: -1.199 local terms energy: -145.386048 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -446.942379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.942379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.978667 (E_RNA) where: Base-Base interactions energy: -315.050 where: short stacking energy: -129.450 Base-Backbone interact. energy: -0.500 local terms energy: -131.429035 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -38.743 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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -433.457937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.457937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.424327 (E_RNA) where: Base-Base interactions energy: -296.703 where: short stacking energy: -123.861 Base-Backbone interact. energy: -0.324 local terms energy: -137.397365 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -37.372 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -435.621808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.621808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.883363 (E_RNA) where: Base-Base interactions energy: -304.377 where: short stacking energy: -124.337 Base-Backbone interact. energy: -0.737 local terms energy: -130.768919 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -35.479 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: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -371.340690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.340690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.328751 (E_RNA) where: Base-Base interactions energy: -260.975 where: short stacking energy: -107.190 Base-Backbone interact. energy: -0.848 local terms energy: -111.505511 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -398.774851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.774851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.106048 (E_RNA) where: Base-Base interactions energy: -279.466 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.283 local terms energy: -121.357078 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -378.403717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.403717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.620327 (E_RNA) where: Base-Base interactions energy: -254.816 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.294 local terms energy: -123.509728 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -369.066029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.066029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.568593 (E_RNA) where: Base-Base interactions energy: -252.657 where: short stacking energy: -109.196 Base-Backbone interact. energy: 2.496 local terms energy: -119.407692 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -334.679644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.679644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.982054 (E_RNA) where: Base-Base interactions energy: -229.049 where: short stacking energy: -101.720 Base-Backbone interact. energy: 0.016 local terms energy: -105.949137 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -23.379 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: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -477.327122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.327122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.920383 (E_RNA) where: Base-Base interactions energy: -326.618 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.306 local terms energy: -150.996521 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -464.557734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.557734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.475670 (E_RNA) where: Base-Base interactions energy: -314.259 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.589 local terms energy: -150.628489 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -450.143705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.143705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.409900 (E_RNA) where: Base-Base interactions energy: -318.686 where: short stacking energy: -133.008 Base-Backbone interact. energy: -0.658 local terms energy: -131.066119 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -35.696 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: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -428.398054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.398054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.497592 (E_RNA) where: Base-Base interactions energy: -300.901 where: short stacking energy: -126.622 Base-Backbone interact. energy: -0.409 local terms energy: -128.187628 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 1.100 (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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -428.797629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.797629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.991760 (E_RNA) where: Base-Base interactions energy: -303.629 where: short stacking energy: -136.916 Base-Backbone interact. energy: -0.910 local terms energy: -125.453249 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -36.134 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: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -391.657039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.657039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.674265 (E_RNA) where: Base-Base interactions energy: -258.374 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.129 local terms energy: -133.171449 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -36.199 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: 196 Temperature: 1.200000 Total energy: -397.109964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.109964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.716909 (E_RNA) where: Base-Base interactions energy: -267.775 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.133 local terms energy: -129.808196 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -36.947 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: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -375.879857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.879857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.562307 (E_RNA) where: Base-Base interactions energy: -253.193 where: short stacking energy: -129.891 Base-Backbone interact. energy: -0.023 local terms energy: -123.346348 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -348.942804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.942804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.335275 (E_RNA) where: Base-Base interactions energy: -231.665 where: short stacking energy: -102.340 Base-Backbone interact. energy: 0.395 local terms energy: -118.065074 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -30.231 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -354.160371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.160371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.061281 (E_RNA) where: Base-Base interactions energy: -243.620 where: short stacking energy: -114.890 Base-Backbone interact. energy: -0.072 local terms energy: -112.368912 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -484.774779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.116837 (E_RNA) where: Base-Base interactions energy: -334.986 where: short stacking energy: -146.921 Base-Backbone interact. energy: 0.249 local terms energy: -150.379700 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -40.670 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -472.625533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.625533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.801812 (E_RNA) where: Base-Base interactions energy: -330.806 where: short stacking energy: -145.122 Base-Backbone interact. energy: -0.145 local terms energy: -141.850191 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -38.533 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: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -450.595643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.595643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.040020 (E_RNA) where: Base-Base interactions energy: -311.427 where: short stacking energy: -134.352 Base-Backbone interact. energy: -0.901 local terms energy: -138.711792 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -39.245 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: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -429.580543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.580543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.410231 (E_RNA) where: Base-Base interactions energy: -291.527 where: short stacking energy: -122.929 Base-Backbone interact. energy: 0.046 local terms energy: -139.928560 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -434.540399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.540399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.729213 (E_RNA) where: Base-Base interactions energy: -307.666 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.111 local terms energy: -126.952955 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -420.954554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.954554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.349153 (E_RNA) where: Base-Base interactions energy: -278.884 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.953 local terms energy: -141.511451 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -38.664 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: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -401.376457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.376457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.745065 (E_RNA) where: Base-Base interactions energy: -270.625 where: short stacking energy: -125.782 Base-Backbone interact. energy: -0.506 local terms energy: -130.614481 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -37.300 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -375.840681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.840681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.954218 (E_RNA) where: Base-Base interactions energy: -261.240 where: short stacking energy: -116.701 Base-Backbone interact. energy: -0.639 local terms energy: -114.075839 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -374.155014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.155014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.513747 (E_RNA) where: Base-Base interactions energy: -258.940 where: short stacking energy: -109.707 Base-Backbone interact. energy: -0.183 local terms energy: -115.390799 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.359 (S_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: 197 Temperature: 1.350000 Total energy: -344.382776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.382776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.733219 (E_RNA) where: Base-Base interactions energy: -222.840 where: short stacking energy: -104.828 Base-Backbone interact. energy: -0.223 local terms energy: -121.669394 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -485.331374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.331374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.529868 (E_RNA) where: Base-Base interactions energy: -333.814 where: short stacking energy: -144.528 Base-Backbone interact. energy: -0.294 local terms energy: -151.422200 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -38.537 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: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -471.959007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.959007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.130769 (E_RNA) where: Base-Base interactions energy: -323.955 where: short stacking energy: -147.101 Base-Backbone interact. energy: 1.628 local terms energy: -149.803204 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -463.435892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.435892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.765192 (E_RNA) where: Base-Base interactions energy: -321.983 where: short stacking energy: -133.091 Base-Backbone interact. energy: -0.835 local terms energy: -140.947138 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -38.974 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -440.339640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.339640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.204767 (E_RNA) where: Base-Base interactions energy: -307.730 where: short stacking energy: -133.358 Base-Backbone interact. energy: 0.823 local terms energy: -135.298156 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -426.719201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.719201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.581685 (E_RNA) where: Base-Base interactions energy: -289.072 where: short stacking energy: -127.500 Base-Backbone interact. energy: -0.073 local terms energy: -139.436769 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -401.727470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.727470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.234925 (E_RNA) where: Base-Base interactions energy: -268.825 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.675 local terms energy: -132.734636 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -376.953633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.953633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.090621 (E_RNA) where: Base-Base interactions energy: -247.729 where: short stacking energy: -119.623 Base-Backbone interact. energy: -0.060 local terms energy: -129.302143 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -374.503384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.503384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.810140 (E_RNA) where: Base-Base interactions energy: -260.085 where: short stacking energy: -114.010 Base-Backbone interact. energy: -0.631 local terms energy: -114.093962 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -31.840 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -361.386094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.386094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.829065 (E_RNA) where: Base-Base interactions energy: -240.739 where: short stacking energy: -116.313 Base-Backbone interact. energy: -0.092 local terms energy: -120.998141 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -333.478185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.478185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.101914 (E_RNA) where: Base-Base interactions energy: -218.483 where: short stacking energy: -99.495 Base-Backbone interact. energy: 0.608 local terms energy: -117.226815 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -478.299029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.299029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.420694 (E_RNA) where: Base-Base interactions energy: -333.546 where: short stacking energy: -144.972 Base-Backbone interact. energy: -0.159 local terms energy: -144.715437 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -39.430 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: 199 Temperature: 0.950000 Total energy: -473.015475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.015475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.123495 (E_RNA) where: Base-Base interactions energy: -332.911 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.210 local terms energy: -140.002767 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -459.145895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.145895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.552103 (E_RNA) where: Base-Base interactions energy: -324.913 where: short stacking energy: -140.739 Base-Backbone interact. energy: -1.632 local terms energy: -133.007718 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -443.636581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.636581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.803720 (E_RNA) where: Base-Base interactions energy: -297.430 where: short stacking energy: -139.108 Base-Backbone interact. energy: -0.248 local terms energy: -146.125045 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -45.606 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: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -436.668068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.668068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.127820 (E_RNA) where: Base-Base interactions energy: -305.470 where: short stacking energy: -135.540 Base-Backbone interact. energy: 0.386 local terms energy: -132.043876 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -407.361134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.361134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.422491 (E_RNA) where: Base-Base interactions energy: -277.182 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.185 local terms energy: -130.055655 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -379.146960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.146960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.407013 (E_RNA) where: Base-Base interactions energy: -254.404 where: short stacking energy: -126.063 Base-Backbone interact. energy: -0.065 local terms energy: -124.938631 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -35.362 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: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -371.460181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.460181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.546507 (E_RNA) where: Base-Base interactions energy: -244.191 where: short stacking energy: -105.354 Base-Backbone interact. energy: 0.880 local terms energy: -128.235989 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -27.914 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: 199 Temperature: 1.300000 Total energy: -387.596461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.596461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.917878 (E_RNA) where: Base-Base interactions energy: -272.408 where: short stacking energy: -125.205 Base-Backbone interact. energy: -0.320 local terms energy: -115.190538 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -313.968256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.968256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.655544 (E_RNA) where: Base-Base interactions energy: -206.835 where: short stacking energy: -79.555 Base-Backbone interact. energy: -1.622 local terms energy: -107.198745 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -476.054168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.054168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.305177 (E_RNA) where: Base-Base interactions energy: -328.872 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.132 local terms energy: -147.301621 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -41.884 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: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -479.262443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.262443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.487261 (E_RNA) where: Base-Base interactions energy: -330.987 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.270 local terms energy: -148.229598 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -444.656308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.656308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.856115 (E_RNA) where: Base-Base interactions energy: -307.430 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.093 local terms energy: -139.332766 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -455.366547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.366547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.722732 (E_RNA) where: Base-Base interactions energy: -316.112 where: short stacking energy: -136.050 Base-Backbone interact. energy: -0.949 local terms energy: -138.662329 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -441.197834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.197834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.325033 (E_RNA) where: Base-Base interactions energy: -302.316 where: short stacking energy: -143.441 Base-Backbone interact. energy: -0.178 local terms energy: -138.830921 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -45.376 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -401.032882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.032882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.305850 (E_RNA) where: Base-Base interactions energy: -270.160 where: short stacking energy: -122.203 Base-Backbone interact. energy: -0.485 local terms energy: -130.661353 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -36.154 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: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -366.961882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.961882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.689080 (E_RNA) where: Base-Base interactions energy: -238.934 where: short stacking energy: -112.504 Base-Backbone interact. energy: 0.215 local terms energy: -128.969856 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -361.277717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.277717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.075391 (E_RNA) where: Base-Base interactions energy: -253.942 where: short stacking energy: -106.703 Base-Backbone interact. energy: -1.750 local terms energy: -106.382664 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.798 (S_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: 200 Temperature: 1.300000 Total energy: -386.919902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.919902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.171620 (E_RNA) where: Base-Base interactions energy: -262.314 where: short stacking energy: -110.560 Base-Backbone interact. energy: 0.795 local terms energy: -125.652302 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -334.108488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.108488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.762480 (E_RNA) where: Base-Base interactions energy: -228.858 where: short stacking energy: -99.528 Base-Backbone interact. energy: -0.357 local terms energy: -105.546989 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -474.095461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.095461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.516108 (E_RNA) where: Base-Base interactions energy: -321.901 where: short stacking energy: -140.664 Base-Backbone interact. energy: -1.060 local terms energy: -151.555600 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -44.503 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: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -474.020337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.020337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.389791 (E_RNA) where: Base-Base interactions energy: -332.147 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.347 local terms energy: -141.895871 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -442.302806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.302806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.894863 (E_RNA) where: Base-Base interactions energy: -295.457 where: short stacking energy: -140.348 Base-Backbone interact. energy: -0.030 local terms energy: -147.408374 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -458.032924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.032924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.151261 (E_RNA) where: Base-Base interactions energy: -321.760 where: short stacking energy: -133.986 Base-Backbone interact. energy: -0.620 local terms energy: -135.770891 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -39.898 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: 201 Temperature: 1.100000 Total energy: -440.933179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.933179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.897231 (E_RNA) where: Base-Base interactions energy: -302.324 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.437 local terms energy: -139.136267 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -387.239878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.239878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.546742 (E_RNA) where: Base-Base interactions energy: -261.082 where: short stacking energy: -117.525 Base-Backbone interact. energy: -0.027 local terms energy: -127.437661 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 1.307 (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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -402.363327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.363327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.169047 (E_RNA) where: Base-Base interactions energy: -282.798 where: short stacking energy: -115.217 Base-Backbone interact. energy: -1.052 local terms energy: -121.318972 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -35.713 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -376.238399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.238399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.035433 (E_RNA) where: Base-Base interactions energy: -240.013 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.423 local terms energy: -136.599430 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -386.000591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.000591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.032999 (E_RNA) where: Base-Base interactions energy: -259.033 where: short stacking energy: -118.130 Base-Backbone interact. energy: -1.009 local terms energy: -125.990976 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -355.707523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.707523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.016700 (E_RNA) where: Base-Base interactions energy: -238.048 where: short stacking energy: -108.329 Base-Backbone interact. energy: 0.210 local terms energy: -118.179384 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -481.302076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.302076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.313413 (E_RNA) where: Base-Base interactions energy: -331.171 where: short stacking energy: -141.597 Base-Backbone interact. energy: -1.117 local terms energy: -149.025621 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -42.938 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: 202 Temperature: 0.950000 Total energy: -470.429391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.429391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.797196 (E_RNA) where: Base-Base interactions energy: -326.484 where: short stacking energy: -146.102 Base-Backbone interact. energy: -0.302 local terms energy: -144.011449 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -475.748031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.748031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.801859 (E_RNA) where: Base-Base interactions energy: -338.085 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.407 local terms energy: -137.309581 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -38.213 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: 202 Temperature: 1.050000 Total energy: -448.014665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.014665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.172845 (E_RNA) where: Base-Base interactions energy: -307.194 where: short stacking energy: -125.121 Base-Backbone interact. energy: -0.946 local terms energy: -140.032803 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -37.542 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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -418.483222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.483222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.860600 (E_RNA) where: Base-Base interactions energy: -273.863 where: short stacking energy: -131.084 Base-Backbone interact. energy: -1.297 local terms energy: -144.701043 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -437.039878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.039878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.581990 (E_RNA) where: Base-Base interactions energy: -293.227 where: short stacking energy: -132.950 Base-Backbone interact. energy: -0.102 local terms energy: -144.252729 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -408.753925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.753925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.215131 (E_RNA) where: Base-Base interactions energy: -289.481 where: short stacking energy: -130.104 Base-Backbone interact. energy: 0.754 local terms energy: -122.488547 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -37.518 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: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -357.138406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.138406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.503900 (E_RNA) where: Base-Base interactions energy: -246.079 where: short stacking energy: -106.116 Base-Backbone interact. energy: 2.646 local terms energy: -114.071026 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -29.785 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -374.560267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.560267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.616590 (E_RNA) where: Base-Base interactions energy: -245.848 where: short stacking energy: -108.571 Base-Backbone interact. energy: -2.047 local terms energy: -128.721357 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -37.208 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: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -346.657366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.657366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.786023 (E_RNA) where: Base-Base interactions energy: -230.162 where: short stacking energy: -114.336 Base-Backbone interact. energy: -0.065 local terms energy: -116.559163 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -30.426 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -483.640855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.640855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.697222 (E_RNA) where: Base-Base interactions energy: -331.681 where: short stacking energy: -141.573 Base-Backbone interact. energy: -0.925 local terms energy: -151.091634 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -465.811427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.811427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.836884 (E_RNA) where: Base-Base interactions energy: -330.897 where: short stacking energy: -138.479 Base-Backbone interact. energy: 1.172 local terms energy: -136.111773 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -39.973 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: 203 Temperature: 1.000000 Total energy: -464.624956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.624956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.738311 (E_RNA) where: Base-Base interactions energy: -326.435 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.511 local terms energy: -137.791945 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -38.788 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: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -439.943278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.943278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.442006 (E_RNA) where: Base-Base interactions energy: -300.802 where: short stacking energy: -131.351 Base-Backbone interact. energy: -0.054 local terms energy: -139.585798 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -40.940 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: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -430.371563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.371563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.875071 (E_RNA) where: Base-Base interactions energy: -293.124 where: short stacking energy: -127.543 Base-Backbone interact. energy: -0.130 local terms energy: -137.621585 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -37.982 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: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -419.684051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.684051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.221840 (E_RNA) where: Base-Base interactions energy: -287.168 where: short stacking energy: -117.721 Base-Backbone interact. energy: 0.128 local terms energy: -135.181859 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -33.536 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: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -415.193614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.193614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.575946 (E_RNA) where: Base-Base interactions energy: -287.109 where: short stacking energy: -129.354 Base-Backbone interact. energy: -0.109 local terms energy: -128.358049 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -39.776 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: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -402.421842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.421842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.273425 (E_RNA) where: Base-Base interactions energy: -278.937 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.820 local terms energy: -123.515962 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -35.594 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: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -359.662803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.662803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.829135 (E_RNA) where: Base-Base interactions energy: -231.765 where: short stacking energy: -105.199 Base-Backbone interact. energy: -0.283 local terms energy: -127.780909 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -351.132464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.132464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.574317 (E_RNA) where: Base-Base interactions energy: -236.134 where: short stacking energy: -116.165 Base-Backbone interact. energy: -0.276 local terms energy: -115.165274 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -474.556669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.556669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.770380 (E_RNA) where: Base-Base interactions energy: -327.604 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.798 local terms energy: -146.368124 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -38.529 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: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -469.687858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.687858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.870522 (E_RNA) where: Base-Base interactions energy: -319.664 where: short stacking energy: -138.021 Base-Backbone interact. energy: -0.379 local terms energy: -149.827919 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -41.389 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: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -463.643349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.643349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.860613 (E_RNA) where: Base-Base interactions energy: -320.267 where: short stacking energy: -140.706 Base-Backbone interact. energy: -0.093 local terms energy: -143.500250 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -39.184 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: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -441.445635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.445635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.669879 (E_RNA) where: Base-Base interactions energy: -303.346 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.117 local terms energy: -138.206828 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -434.496975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.496975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.711165 (E_RNA) where: Base-Base interactions energy: -304.334 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.012 local terms energy: -130.364884 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -393.884034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.884034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.529485 (E_RNA) where: Base-Base interactions energy: -264.372 where: short stacking energy: -125.447 Base-Backbone interact. energy: -1.107 local terms energy: -129.051254 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -421.795390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.795390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.486218 (E_RNA) where: Base-Base interactions energy: -283.586 where: short stacking energy: -119.829 Base-Backbone interact. energy: 4.822 local terms energy: -143.722123 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -38.620 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: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -406.976988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.976988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.245993 (E_RNA) where: Base-Base interactions energy: -276.033 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.602 local terms energy: -130.610586 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -364.409570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.409570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.146999 (E_RNA) where: Base-Base interactions energy: -249.658 where: short stacking energy: -94.069 Base-Backbone interact. energy: -0.422 local terms energy: -115.067941 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -342.050379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.050379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.235861 (E_RNA) where: Base-Base interactions energy: -225.664 where: short stacking energy: -99.988 Base-Backbone interact. energy: -0.543 local terms energy: -116.029271 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -469.286729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.286729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.418351 (E_RNA) where: Base-Base interactions energy: -319.275 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.984 local terms energy: -149.158894 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -40.048 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -472.122225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.122225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.174111 (E_RNA) where: Base-Base interactions energy: -326.238 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.248 local terms energy: -145.688204 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -468.641660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.641660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.123321 (E_RNA) where: Base-Base interactions energy: -325.607 where: short stacking energy: -137.954 Base-Backbone interact. energy: -0.254 local terms energy: -143.261858 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -437.702888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.702888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.085673 (E_RNA) where: Base-Base interactions energy: -298.928 where: short stacking energy: -131.095 Base-Backbone interact. energy: -0.243 local terms energy: -138.914934 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -37.010 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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -445.201430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.201430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.453981 (E_RNA) where: Base-Base interactions energy: -305.539 where: short stacking energy: -143.019 Base-Backbone interact. energy: 0.279 local terms energy: -140.194249 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -399.602534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.602534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.856317 (E_RNA) where: Base-Base interactions energy: -274.421 where: short stacking energy: -120.324 Base-Backbone interact. energy: -0.538 local terms energy: -124.896683 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -387.021508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.021508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.336656 (E_RNA) where: Base-Base interactions energy: -266.326 where: short stacking energy: -120.774 Base-Backbone interact. energy: -0.582 local terms energy: -120.428925 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -367.149211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.149211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.393155 (E_RNA) where: Base-Base interactions energy: -248.869 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.562 local terms energy: -118.962388 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 1.244 (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: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -361.271376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.271376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.558139 (E_RNA) where: Base-Base interactions energy: -237.722 where: short stacking energy: -107.206 Base-Backbone interact. energy: -0.088 local terms energy: -123.747871 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -29.067 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: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -349.194544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.194544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.272489 (E_RNA) where: Base-Base interactions energy: -234.155 where: short stacking energy: -105.106 Base-Backbone interact. energy: -0.767 local terms energy: -114.350771 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -472.190512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.190512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.644603 (E_RNA) where: Base-Base interactions energy: -325.105 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.416 local terms energy: -147.123845 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -39.798 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: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -472.479373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.479373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.579942 (E_RNA) where: Base-Base interactions energy: -323.605 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.766 local terms energy: -148.208936 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -40.316 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: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -474.543019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.543019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.605663 (E_RNA) where: Base-Base interactions energy: -339.029 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.214 local terms energy: -135.363121 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -36.692 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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -446.827217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.827217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.838019 (E_RNA) where: Base-Base interactions energy: -310.492 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.700 local terms energy: -135.645231 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -38.245 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -424.665794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.665794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.017817 (E_RNA) where: Base-Base interactions energy: -293.081 where: short stacking energy: -123.013 Base-Backbone interact. energy: 0.496 local terms energy: -132.433139 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -41.311 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -383.415165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.415165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.109363 (E_RNA) where: Base-Base interactions energy: -255.418 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.122 local terms energy: -129.569019 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -400.180853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.180853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.347063 (E_RNA) where: Base-Base interactions energy: -284.217 where: short stacking energy: -123.961 Base-Backbone interact. energy: 0.446 local terms energy: -116.575239 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -39.342 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -389.287750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.287750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.947407 (E_RNA) where: Base-Base interactions energy: -277.309 where: short stacking energy: -125.450 Base-Backbone interact. energy: -0.017 local terms energy: -112.621678 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -351.882041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.882041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.185316 (E_RNA) where: Base-Base interactions energy: -239.817 where: short stacking energy: -105.173 Base-Backbone interact. energy: -0.109 local terms energy: -113.260028 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -367.070773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.070773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.648301 (E_RNA) where: Base-Base interactions energy: -238.167 where: short stacking energy: -115.934 Base-Backbone interact. energy: 1.083 local terms energy: -130.564474 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -478.253096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.253096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.879866 (E_RNA) where: Base-Base interactions energy: -330.844 where: short stacking energy: -138.727 Base-Backbone interact. energy: -0.234 local terms energy: -147.802370 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -468.630359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.630359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.766548 (E_RNA) where: Base-Base interactions energy: -326.179 where: short stacking energy: -136.754 Base-Backbone interact. energy: -0.086 local terms energy: -142.501063 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -40.063 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -456.730273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.730273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.933230 (E_RNA) where: Base-Base interactions energy: -320.802 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.764 local terms energy: -135.367274 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -38.891 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -446.865041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.865041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.039972 (E_RNA) where: Base-Base interactions energy: -292.870 where: short stacking energy: -133.024 Base-Backbone interact. energy: -0.174 local terms energy: -153.995770 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -43.301 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: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -444.246010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.246010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.618819 (E_RNA) where: Base-Base interactions energy: -312.291 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.542 local terms energy: -131.785237 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -40.980 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: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -419.411149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.411149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.694876 (E_RNA) where: Base-Base interactions energy: -288.097 where: short stacking energy: -134.461 Base-Backbone interact. energy: -1.365 local terms energy: -130.232748 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -37.908 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -384.918642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.918642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.866119 (E_RNA) where: Base-Base interactions energy: -257.220 where: short stacking energy: -128.223 Base-Backbone interact. energy: 0.135 local terms energy: -131.780453 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. 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: -393.932408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.932408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.436090 (E_RNA) where: Base-Base interactions energy: -274.875 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.551 local terms energy: -119.010074 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -32.435 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: 207 Temperature: 1.300000 Total energy: -362.607251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.607251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.985119 (E_RNA) where: Base-Base interactions energy: -244.287 where: short stacking energy: -124.363 Base-Backbone interact. energy: 2.377 local terms energy: -121.074945 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -10.993 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -327.815859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.815859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.537703 (E_RNA) where: Base-Base interactions energy: -224.991 where: short stacking energy: -98.713 Base-Backbone interact. energy: -0.395 local terms energy: -104.152154 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -476.953135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.953135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.132516 (E_RNA) where: Base-Base interactions energy: -332.055 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.805 local terms energy: -144.272502 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -39.232 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: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -473.508131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.508131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.533317 (E_RNA) where: Base-Base interactions energy: -326.236 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.068 local terms energy: -147.229597 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -40.920 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: 208 Temperature: 1.000000 Total energy: -463.446498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.446498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.814900 (E_RNA) where: Base-Base interactions energy: -320.290 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.079 local terms energy: -143.445735 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -445.950939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.950939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.112659 (E_RNA) where: Base-Base interactions energy: -303.554 where: short stacking energy: -143.625 Base-Backbone interact. energy: 0.103 local terms energy: -142.660872 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -438.616459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.616459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.736897 (E_RNA) where: Base-Base interactions energy: -307.679 where: short stacking energy: -139.469 Base-Backbone interact. energy: 0.317 local terms energy: -131.374514 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -40.583 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -425.276787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.276787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.592585 (E_RNA) where: Base-Base interactions energy: -288.720 where: short stacking energy: -122.063 Base-Backbone interact. energy: -0.863 local terms energy: -136.009633 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -38.595 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -418.747133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.747133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.986335 (E_RNA) where: Base-Base interactions energy: -290.289 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.820 local terms energy: -127.877610 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -43.768 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: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -375.778007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.778007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.688269 (E_RNA) where: Base-Base interactions energy: -258.381 where: short stacking energy: -116.711 Base-Backbone interact. energy: -0.177 local terms energy: -119.130368 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -366.789524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.789524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.042148 (E_RNA) where: Base-Base interactions energy: -251.497 where: short stacking energy: -111.261 Base-Backbone interact. energy: -0.293 local terms energy: -115.252269 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -30.548 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -355.058235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.058235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.198189 (E_RNA) where: Base-Base interactions energy: -243.055 where: short stacking energy: -115.722 Base-Backbone interact. energy: -0.302 local terms energy: -111.841210 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -482.730088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.730088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.880216 (E_RNA) where: Base-Base interactions energy: -335.828 where: short stacking energy: -140.585 Base-Backbone interact. energy: -0.673 local terms energy: -146.379290 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -475.823407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.823407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.866211 (E_RNA) where: Base-Base interactions energy: -338.110 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.215 local terms energy: -137.541575 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -39.517 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: 209 Temperature: 1.000000 Total energy: -462.004129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.004129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.089577 (E_RNA) where: Base-Base interactions energy: -310.539 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.016 local terms energy: -151.535000 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -44.322 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -438.057110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.057110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.197231 (E_RNA) where: Base-Base interactions energy: -300.776 where: short stacking energy: -139.878 Base-Backbone interact. energy: 0.964 local terms energy: -138.386084 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -439.701986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.701986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.836704 (E_RNA) where: Base-Base interactions energy: -300.608 where: short stacking energy: -125.253 Base-Backbone interact. energy: -0.168 local terms energy: -139.060703 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -41.898 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: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -435.145550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.145550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.826713 (E_RNA) where: Base-Base interactions energy: -302.960 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.000 local terms energy: -132.866557 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -426.518093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.518093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805385 (E_RNA) where: Base-Base interactions energy: -293.806 where: short stacking energy: -135.449 Base-Backbone interact. energy: -0.081 local terms energy: -132.917546 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -40.928 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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -411.543230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.543230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.861841 (E_RNA) where: Base-Base interactions energy: -285.037 where: short stacking energy: -136.846 Base-Backbone interact. energy: -0.153 local terms energy: -127.671832 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -358.497336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.497336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.924221 (E_RNA) where: Base-Base interactions energy: -232.069 where: short stacking energy: -103.325 Base-Backbone interact. energy: -0.575 local terms energy: -127.280635 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 1.427 (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: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -353.762595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.762595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.818078 (E_RNA) where: Base-Base interactions energy: -248.465 where: short stacking energy: -114.628 Base-Backbone interact. energy: -0.108 local terms energy: -108.244764 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 3.055 (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: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -479.646740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.646740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.766404 (E_RNA) where: Base-Base interactions energy: -342.324 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.668 local terms energy: -136.774377 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -466.807956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.807956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.038019 (E_RNA) where: Base-Base interactions energy: -314.263 where: short stacking energy: -134.611 Base-Backbone interact. energy: -1.647 local terms energy: -151.128289 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -442.531636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.531636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.988516 (E_RNA) where: Base-Base interactions energy: -298.659 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.866 local terms energy: -143.463130 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -447.508653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.508653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.677543 (E_RNA) where: Base-Base interactions energy: -296.899 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.009 local terms energy: -150.769592 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -40.901 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: 210 Temperature: 1.100000 Total energy: -429.942464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.942464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.277114 (E_RNA) where: Base-Base interactions energy: -279.658 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.931 local terms energy: -149.688243 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -403.758681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.758681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.124793 (E_RNA) where: Base-Base interactions energy: -273.366 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.151 local terms energy: -130.607530 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -31.965 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: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -405.847553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.847553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.901729 (E_RNA) where: Base-Base interactions energy: -282.342 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.044 local terms energy: -123.515416 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -368.428751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.428751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.878359 (E_RNA) where: Base-Base interactions energy: -250.816 where: short stacking energy: -109.242 Base-Backbone interact. energy: -0.298 local terms energy: -117.763987 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -22.056 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -385.733430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.733430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.942547 (E_RNA) where: Base-Base interactions energy: -263.757 where: short stacking energy: -107.462 Base-Backbone interact. energy: -0.092 local terms energy: -124.093528 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -36.684 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: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -347.963685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.963685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.988725 (E_RNA) where: Base-Base interactions energy: -232.891 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.571 local terms energy: -115.526585 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 1.025 (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: 211 Temperature: 0.900000 Total energy: -480.133945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.133945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.316904 (E_RNA) where: Base-Base interactions energy: -340.348 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.532 local terms energy: -139.436469 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -40.267 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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -465.416956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.416956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.514129 (E_RNA) where: Base-Base interactions energy: -330.598 where: short stacking energy: -144.306 Base-Backbone interact. energy: -0.465 local terms energy: -134.450978 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -38.230 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -457.579066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.579066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.860457 (E_RNA) where: Base-Base interactions energy: -312.163 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.588 local terms energy: -145.109796 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -40.507 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: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -445.799963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.799963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.931298 (E_RNA) where: Base-Base interactions energy: -300.873 where: short stacking energy: -143.368 Base-Backbone interact. energy: 0.969 local terms energy: -146.026359 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -444.739648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.739648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.164596 (E_RNA) where: Base-Base interactions energy: -298.489 where: short stacking energy: -141.494 Base-Backbone interact. energy: -0.313 local terms energy: -146.362843 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -42.703 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: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -406.753929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.753929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.463469 (E_RNA) where: Base-Base interactions energy: -266.335 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.110 local terms energy: -141.018767 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -40.001 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -411.863550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.863550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.011680 (E_RNA) where: Base-Base interactions energy: -276.570 where: short stacking energy: -116.422 Base-Backbone interact. energy: -1.476 local terms energy: -133.966058 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -370.827946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.827946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.438009 (E_RNA) where: Base-Base interactions energy: -252.565 where: short stacking energy: -118.766 Base-Backbone interact. energy: 1.081 local terms energy: -119.954289 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -354.336059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.336059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.411482 (E_RNA) where: Base-Base interactions energy: -241.561 where: short stacking energy: -108.100 Base-Backbone interact. energy: -1.087 local terms energy: -112.763186 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -362.162633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.162633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.265261 (E_RNA) where: Base-Base interactions energy: -242.623 where: short stacking energy: -107.534 Base-Backbone interact. energy: -1.089 local terms energy: -120.553692 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -34.091 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: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -481.443364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.443364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.662056 (E_RNA) where: Base-Base interactions energy: -331.573 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.650 local terms energy: -149.439885 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -39.190 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -470.049432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.049432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.172469 (E_RNA) where: Base-Base interactions energy: -321.584 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.133 local terms energy: -148.455485 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -463.603864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.603864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.736261 (E_RNA) where: Base-Base interactions energy: -322.470 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.332 local terms energy: -140.934226 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -48.707 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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -448.837003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.837003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.897044 (E_RNA) where: Base-Base interactions energy: -297.296 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.916 local terms energy: -150.685423 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -44.193 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: 212 Temperature: 1.100000 Total energy: -429.279097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.279097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.289046 (E_RNA) where: Base-Base interactions energy: -292.473 where: short stacking energy: -138.253 Base-Backbone interact. energy: -0.022 local terms energy: -137.794370 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -411.608842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.608842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.968043 (E_RNA) where: Base-Base interactions energy: -278.436 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.834 local terms energy: -132.698681 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.359 (S_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: 212 Temperature: 1.200000 Total energy: -419.471083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.471083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.986850 (E_RNA) where: Base-Base interactions energy: -281.756 where: short stacking energy: -120.781 Base-Backbone interact. energy: 0.766 local terms energy: -138.996546 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -373.072009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.072009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.263649 (E_RNA) where: Base-Base interactions energy: -251.340 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.457 local terms energy: -121.466614 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -34.136 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: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -386.507306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.507306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.224207 (E_RNA) where: Base-Base interactions energy: -255.458 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.145 local terms energy: -132.621999 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -359.878096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.878096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.368061 (E_RNA) where: Base-Base interactions energy: -245.715 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.216 local terms energy: -116.437296 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -31.427 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -485.025192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.025192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.085071 (E_RNA) where: Base-Base interactions energy: -333.311 where: short stacking energy: -142.013 Base-Backbone interact. energy: -1.505 local terms energy: -150.269232 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -38.713 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -462.960509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.960509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.182958 (E_RNA) where: Base-Base interactions energy: -310.014 where: short stacking energy: -151.442 Base-Backbone interact. energy: -0.577 local terms energy: -152.591737 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -452.965634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.965634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.101373 (E_RNA) where: Base-Base interactions energy: -314.793 where: short stacking energy: -134.743 Base-Backbone interact. energy: -0.029 local terms energy: -138.278924 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -438.397994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.397994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.709976 (E_RNA) where: Base-Base interactions energy: -289.721 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.350 local terms energy: -148.638657 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -426.440593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.440593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.457581 (E_RNA) where: Base-Base interactions energy: -292.732 where: short stacking energy: -128.117 Base-Backbone interact. energy: -0.152 local terms energy: -133.573090 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -42.595 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: 213 Temperature: 1.150000 Total energy: -427.054035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.054035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.802046 (E_RNA) where: Base-Base interactions energy: -289.510 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.128 local terms energy: -138.163632 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -424.824708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.824708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.907516 (E_RNA) where: Base-Base interactions energy: -300.315 where: short stacking energy: -121.672 Base-Backbone interact. energy: -0.283 local terms energy: -124.309923 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -412.207087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.207087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.244003 (E_RNA) where: Base-Base interactions energy: -274.215 where: short stacking energy: -129.591 Base-Backbone interact. energy: -0.040 local terms energy: -137.988835 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -358.806447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.806447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.991932 (E_RNA) where: Base-Base interactions energy: -238.529 where: short stacking energy: -119.014 Base-Backbone interact. energy: 1.458 local terms energy: -121.920668 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -382.701030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.701030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.351555 (E_RNA) where: Base-Base interactions energy: -274.423 where: short stacking energy: -118.810 Base-Backbone interact. energy: 0.253 local terms energy: -110.181341 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -476.500875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.500875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.878868 (E_RNA) where: Base-Base interactions energy: -319.551 where: short stacking energy: -143.668 Base-Backbone interact. energy: -0.124 local terms energy: -158.204000 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -472.535856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.535856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.999651 (E_RNA) where: Base-Base interactions energy: -334.391 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.633 local terms energy: -137.976416 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -453.134214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.134214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.171861 (E_RNA) where: Base-Base interactions energy: -299.589 where: short stacking energy: -141.429 Base-Backbone interact. energy: -0.642 local terms energy: -152.940858 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -454.910337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.910337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.938403 (E_RNA) where: Base-Base interactions energy: -314.103 where: short stacking energy: -137.404 Base-Backbone interact. energy: 0.047 local terms energy: -140.882027 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -39.585 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: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -436.182498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.182498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.650965 (E_RNA) where: Base-Base interactions energy: -299.870 where: short stacking energy: -131.799 Base-Backbone interact. energy: 2.222 local terms energy: -140.003262 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -424.913192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.913192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.510846 (E_RNA) where: Base-Base interactions energy: -278.112 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.552 local terms energy: -146.846598 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.827 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: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -400.198584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.198584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.562033 (E_RNA) where: Base-Base interactions energy: -271.493 where: short stacking energy: -129.958 Base-Backbone interact. energy: -0.202 local terms energy: -128.866497 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -408.090688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.090688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.179974 (E_RNA) where: Base-Base interactions energy: -276.739 where: short stacking energy: -135.693 Base-Backbone interact. energy: -0.024 local terms energy: -131.417629 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -36.369 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: 214 Temperature: 1.300000 Total energy: -365.746700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.746700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.156106 (E_RNA) where: Base-Base interactions energy: -237.530 where: short stacking energy: -116.321 Base-Backbone interact. energy: -0.157 local terms energy: -128.468892 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -345.034879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.034879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.165973 (E_RNA) where: Base-Base interactions energy: -232.005 where: short stacking energy: -108.777 Base-Backbone interact. energy: 2.414 local terms energy: -115.574951 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -31.641 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: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -469.725259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.725259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.448573 (E_RNA) where: Base-Base interactions energy: -314.877 where: short stacking energy: -152.293 Base-Backbone interact. energy: 0.194 local terms energy: -156.765737 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -465.016881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.016881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.094415 (E_RNA) where: Base-Base interactions energy: -309.257 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.428 local terms energy: -155.409543 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -44.534 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -458.647576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.647576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.772028 (E_RNA) where: Base-Base interactions energy: -322.175 where: short stacking energy: -133.211 Base-Backbone interact. energy: -0.334 local terms energy: -136.263058 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -40.088 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: 215 Temperature: 1.050000 Total energy: -455.217201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.217201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.907019 (E_RNA) where: Base-Base interactions energy: -316.752 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.123 local terms energy: -140.032432 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -435.501484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.501484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.750460 (E_RNA) where: Base-Base interactions energy: -289.030 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.150 local terms energy: -146.570085 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -436.623455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.623455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.205142 (E_RNA) where: Base-Base interactions energy: -307.453 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.004 local terms energy: -130.748589 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -372.201481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.201481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.844060 (E_RNA) where: Base-Base interactions energy: -242.490 where: short stacking energy: -123.986 Base-Backbone interact. energy: 0.609 local terms energy: -131.962406 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -387.744055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.744055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.326127 (E_RNA) where: Base-Base interactions energy: -260.377 where: short stacking energy: -111.031 Base-Backbone interact. energy: -0.407 local terms energy: -127.542704 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -378.190627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.190627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.525417 (E_RNA) where: Base-Base interactions energy: -247.594 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.089 local terms energy: -130.842848 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -36.709 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: 215 Temperature: 1.350000 Total energy: -353.146740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.146740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.929881 (E_RNA) where: Base-Base interactions energy: -235.750 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.046 local terms energy: -118.133798 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -28.825 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: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -466.291394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.291394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.378052 (E_RNA) where: Base-Base interactions energy: -322.132 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.417 local terms energy: -143.829734 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -45.995 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -463.236674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.236674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.612835 (E_RNA) where: Base-Base interactions energy: -307.845 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.006 local terms energy: -156.762031 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -45.829 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: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -464.104120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.104120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.163657 (E_RNA) where: Base-Base interactions energy: -322.067 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.096 local terms energy: -142.000784 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -462.544857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.544857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.844998 (E_RNA) where: Base-Base interactions energy: -326.103 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.092 local terms energy: -136.650387 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -38.391 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: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -446.517532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.517532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.547397 (E_RNA) where: Base-Base interactions energy: -298.409 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.299 local terms energy: -149.839559 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 2.030 (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: 216 Temperature: 1.150000 Total energy: -427.415986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.415986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.673094 (E_RNA) where: Base-Base interactions energy: -290.219 where: short stacking energy: -125.944 Base-Backbone interact. energy: -0.699 local terms energy: -138.754742 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -360.633110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.633110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.018360 (E_RNA) where: Base-Base interactions energy: -249.656 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.203 local terms energy: -111.158833 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -33.170 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -357.540347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.540347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.059694 (E_RNA) where: Base-Base interactions energy: -239.476 where: short stacking energy: -121.574 Base-Backbone interact. energy: -0.104 local terms energy: -118.479857 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -394.466484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.466484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.070814 (E_RNA) where: Base-Base interactions energy: -272.403 where: short stacking energy: -123.985 Base-Backbone interact. energy: -0.471 local terms energy: -122.196410 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -39.985 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: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -356.810368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.810368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.075373 (E_RNA) where: Base-Base interactions energy: -239.610 where: short stacking energy: -118.253 Base-Backbone interact. energy: -0.742 local terms energy: -116.723643 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -463.509821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.509821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.998407 (E_RNA) where: Base-Base interactions energy: -317.188 where: short stacking energy: -154.112 Base-Backbone interact. energy: 1.665 local terms energy: -148.475389 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -462.700195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.700195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.796426 (E_RNA) where: Base-Base interactions energy: -313.112 where: short stacking energy: -144.704 Base-Backbone interact. energy: 0.447 local terms energy: -150.131652 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -41.475 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -447.532125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.532125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.777457 (E_RNA) where: Base-Base interactions energy: -306.031 where: short stacking energy: -139.767 Base-Backbone interact. energy: 0.204 local terms energy: -141.950721 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -43.300 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: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -446.283682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.283682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.761303 (E_RNA) where: Base-Base interactions energy: -308.101 where: short stacking energy: -130.293 Base-Backbone interact. energy: -0.194 local terms energy: -138.466176 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -443.099671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.099671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.177991 (E_RNA) where: Base-Base interactions energy: -310.541 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.549 local terms energy: -132.087352 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -37.304 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: 217 Temperature: 1.150000 Total energy: -376.166226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.166226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.252204 (E_RNA) where: Base-Base interactions energy: -239.824 where: short stacking energy: -112.833 Base-Backbone interact. energy: -0.337 local terms energy: -136.091211 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -32.124 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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -421.125875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.125875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.351096 (E_RNA) where: Base-Base interactions energy: -286.199 where: short stacking energy: -129.066 Base-Backbone interact. energy: 0.343 local terms energy: -135.495414 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -360.524877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.524877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.929420 (E_RNA) where: Base-Base interactions energy: -243.844 where: short stacking energy: -103.205 Base-Backbone interact. energy: -0.694 local terms energy: -118.391520 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -368.381487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.381487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.614472 (E_RNA) where: Base-Base interactions energy: -242.745 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.182 local terms energy: -125.687195 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -33.282 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -367.346256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.346256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.750388 (E_RNA) where: Base-Base interactions energy: -251.591 where: short stacking energy: -110.153 Base-Backbone interact. energy: -0.239 local terms energy: -115.920247 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -31.657 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: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -471.838045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.838045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.027561 (E_RNA) where: Base-Base interactions energy: -319.703 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.175 local terms energy: -152.149611 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -44.163 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: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -466.260477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.260477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.303735 (E_RNA) where: Base-Base interactions energy: -313.562 where: short stacking energy: -135.276 Base-Backbone interact. energy: -0.026 local terms energy: -152.714893 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -436.344296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.344296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.460641 (E_RNA) where: Base-Base interactions energy: -301.413 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.825 local terms energy: -134.222459 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -425.908892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.908892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.079525 (E_RNA) where: Base-Base interactions energy: -294.339 where: short stacking energy: -135.901 Base-Backbone interact. energy: 2.758 local terms energy: -134.498246 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -39.231 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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -444.812439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.812439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.057330 (E_RNA) where: Base-Base interactions energy: -307.793 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.642 local terms energy: -136.621942 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -415.884958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.009590 (E_RNA) where: Base-Base interactions energy: -278.298 where: short stacking energy: -122.426 Base-Backbone interact. energy: -0.161 local terms energy: -137.550287 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -39.294 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -376.564874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.564874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.650029 (E_RNA) where: Base-Base interactions energy: -254.531 where: short stacking energy: -106.621 Base-Backbone interact. energy: -0.807 local terms energy: -121.311796 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -33.465 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -396.802296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.802296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.288663 (E_RNA) where: Base-Base interactions energy: -284.712 where: short stacking energy: -130.429 Base-Backbone interact. energy: -0.711 local terms energy: -111.865722 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -387.794368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.794368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.008912 (E_RNA) where: Base-Base interactions energy: -263.544 where: short stacking energy: -114.143 Base-Backbone interact. energy: -0.345 local terms energy: -124.120084 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -34.857 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -352.371745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.371745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.545656 (E_RNA) where: Base-Base interactions energy: -225.520 where: short stacking energy: -101.150 Base-Backbone interact. energy: -0.332 local terms energy: -126.693420 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -41.623 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: 219 Temperature: 0.900000 Total energy: -466.779199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.779199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.793413 (E_RNA) where: Base-Base interactions energy: -315.764 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.241 local terms energy: -150.788873 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -45.523 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: 219 Temperature: 0.950000 Total energy: -462.924093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.924093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.728859 (E_RNA) where: Base-Base interactions energy: -309.030 where: short stacking energy: -141.476 Base-Backbone interact. energy: -0.796 local terms energy: -153.903517 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -43.358 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: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -451.489239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.489239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.094941 (E_RNA) where: Base-Base interactions energy: -319.075 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.054 local terms energy: -132.966729 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -455.978540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.978540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.042774 (E_RNA) where: Base-Base interactions energy: -312.138 where: short stacking energy: -131.057 Base-Backbone interact. energy: -0.575 local terms energy: -143.329871 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -39.798 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -421.399741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.399741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.806456 (E_RNA) where: Base-Base interactions energy: -286.690 where: short stacking energy: -119.469 Base-Backbone interact. energy: -0.373 local terms energy: -135.743017 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -398.979741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.979741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.579902 (E_RNA) where: Base-Base interactions energy: -268.533 where: short stacking energy: -116.510 Base-Backbone interact. energy: -0.185 local terms energy: -130.861118 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -412.812436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.812436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.050172 (E_RNA) where: Base-Base interactions energy: -281.913 where: short stacking energy: -124.270 Base-Backbone interact. energy: -0.452 local terms energy: -133.685718 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -396.499606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.499606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.464207 (E_RNA) where: Base-Base interactions energy: -276.472 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.511 local terms energy: -120.481303 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -369.973227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.973227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.856755 (E_RNA) where: Base-Base interactions energy: -255.566 where: short stacking energy: -119.092 Base-Backbone interact. energy: -0.772 local terms energy: -115.519242 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -348.483951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.483951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.976239 (E_RNA) where: Base-Base interactions energy: -242.734 where: short stacking energy: -111.457 Base-Backbone interact. energy: 0.845 local terms energy: -107.087040 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -469.240796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.240796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.641163 (E_RNA) where: Base-Base interactions energy: -320.280 where: short stacking energy: -143.275 Base-Backbone interact. energy: 0.538 local terms energy: -149.899002 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -45.736 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: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -473.539374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.539374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.624304 (E_RNA) where: Base-Base interactions energy: -326.556 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.014 local terms energy: -147.053980 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -45.092 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -464.621928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.621928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.695133 (E_RNA) where: Base-Base interactions energy: -318.699 where: short stacking energy: -142.636 Base-Backbone interact. energy: -1.122 local terms energy: -144.874219 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -456.403816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.403816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.742316 (E_RNA) where: Base-Base interactions energy: -310.658 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.010 local terms energy: -146.074776 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -45.728 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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -446.521758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.521758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.262324 (E_RNA) where: Base-Base interactions energy: -307.301 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.250 local terms energy: -141.711364 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -43.507 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: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -405.642286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.642286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.642286 (E_RNA) where: Base-Base interactions energy: -277.729 where: short stacking energy: -122.719 Base-Backbone interact. energy: -0.350 local terms energy: -127.563852 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -36.259 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -426.451216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.451216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.673993 (E_RNA) where: Base-Base interactions energy: -293.597 where: short stacking energy: -132.389 Base-Backbone interact. energy: -0.210 local terms energy: -134.867170 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -402.276742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.276742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.214097 (E_RNA) where: Base-Base interactions energy: -271.554 where: short stacking energy: -122.922 Base-Backbone interact. energy: 0.929 local terms energy: -133.589540 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -37.458 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -380.675619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.675619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.217801 (E_RNA) where: Base-Base interactions energy: -274.434 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.214 local terms energy: -108.569164 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 2.542 (S_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: 220 Temperature: 1.350000 Total energy: -366.366494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.366494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.505043 (E_RNA) where: Base-Base interactions energy: -248.210 where: short stacking energy: -117.639 Base-Backbone interact. energy: -0.485 local terms energy: -118.809548 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -473.245902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.245902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.409990 (E_RNA) where: Base-Base interactions energy: -321.484 where: short stacking energy: -144.962 Base-Backbone interact. energy: -0.530 local terms energy: -151.395410 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -473.128104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.128104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.349726 (E_RNA) where: Base-Base interactions energy: -317.157 where: short stacking energy: -144.891 Base-Backbone interact. energy: -1.199 local terms energy: -154.994163 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -453.696713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.696713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.788965 (E_RNA) where: Base-Base interactions energy: -307.981 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.018 local terms energy: -145.790051 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -44.546 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: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -446.024835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.024835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.752825 (E_RNA) where: Base-Base interactions energy: -307.891 where: short stacking energy: -137.163 Base-Backbone interact. energy: -0.586 local terms energy: -139.275187 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -431.965360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.965360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.424021 (E_RNA) where: Base-Base interactions energy: -290.081 where: short stacking energy: -136.696 Base-Backbone interact. energy: -0.020 local terms energy: -142.322326 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -41.042 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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -423.527870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.527870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.726435 (E_RNA) where: Base-Base interactions energy: -298.075 where: short stacking energy: -127.720 Base-Backbone interact. energy: -0.218 local terms energy: -125.433431 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -40.586 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: 221 Temperature: 1.200000 Total energy: -406.671745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.671745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.002713 (E_RNA) where: Base-Base interactions energy: -275.081 where: short stacking energy: -127.326 Base-Backbone interact. energy: -0.484 local terms energy: -131.437526 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -34.893 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: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -370.000498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.000498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.109356 (E_RNA) where: Base-Base interactions energy: -247.818 where: short stacking energy: -99.846 Base-Backbone interact. energy: -0.047 local terms energy: -124.244676 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -363.165587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.165587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.604186 (E_RNA) where: Base-Base interactions energy: -248.550 where: short stacking energy: -123.451 Base-Backbone interact. energy: -1.544 local terms energy: -113.510248 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -333.881734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.881734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.869590 (E_RNA) where: Base-Base interactions energy: -235.866 where: short stacking energy: -118.028 Base-Backbone interact. energy: -0.424 local terms energy: -98.579439 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -478.443590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.443590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.597499 (E_RNA) where: Base-Base interactions energy: -317.658 where: short stacking energy: -136.658 Base-Backbone interact. energy: -0.833 local terms energy: -160.106322 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -468.851904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.851904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.259550 (E_RNA) where: Base-Base interactions energy: -311.399 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.003 local terms energy: -158.858077 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -465.863999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.863999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.301163 (E_RNA) where: Base-Base interactions energy: -312.057 where: short stacking energy: -146.955 Base-Backbone interact. energy: -0.183 local terms energy: -155.060435 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -453.665444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.665444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.873002 (E_RNA) where: Base-Base interactions energy: -310.743 where: short stacking energy: -140.276 Base-Backbone interact. energy: 0.254 local terms energy: -143.383993 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -447.406283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.406283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.200870 (E_RNA) where: Base-Base interactions energy: -297.289 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.295 local terms energy: -152.616730 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -398.764932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.764932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.130851 (E_RNA) where: Base-Base interactions energy: -270.568 where: short stacking energy: -130.572 Base-Backbone interact. energy: 0.546 local terms energy: -129.108682 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -38.115 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: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -358.385859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.385859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.538296 (E_RNA) where: Base-Base interactions energy: -240.604 where: short stacking energy: -113.095 Base-Backbone interact. energy: -1.836 local terms energy: -116.098892 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -395.135036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.135036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.734153 (E_RNA) where: Base-Base interactions energy: -263.205 where: short stacking energy: -122.911 Base-Backbone interact. energy: -0.469 local terms energy: -132.059794 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -352.202312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.202312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.582740 (E_RNA) where: Base-Base interactions energy: -236.002 where: short stacking energy: -109.888 Base-Backbone interact. energy: -0.280 local terms energy: -116.301440 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -34.010 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: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -366.664390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.664390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.127512 (E_RNA) where: Base-Base interactions energy: -261.290 where: short stacking energy: -123.119 Base-Backbone interact. energy: -0.122 local terms energy: -105.714862 where: bonds (distance) C4'-P energy: -7.316 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -37.314 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: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -470.536672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.536672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.676300 (E_RNA) where: Base-Base interactions energy: -326.398 where: short stacking energy: -147.505 Base-Backbone interact. energy: -0.446 local terms energy: -143.832227 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -41.289 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -472.113822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.113822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.209960 (E_RNA) where: Base-Base interactions energy: -324.227 where: short stacking energy: -145.444 Base-Backbone interact. energy: -0.250 local terms energy: -147.732527 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -45.422 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -466.127031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.127031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.273514 (E_RNA) where: Base-Base interactions energy: -316.457 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.336 local terms energy: -151.480393 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -445.509726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.509726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.773797 (E_RNA) where: Base-Base interactions energy: -304.141 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.007 local terms energy: -141.625512 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -448.448423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.448423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.905467 (E_RNA) where: Base-Base interactions energy: -297.604 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.001 local terms energy: -151.300306 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -398.950783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.950783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.161151 (E_RNA) where: Base-Base interactions energy: -271.792 where: short stacking energy: -125.421 Base-Backbone interact. energy: -0.084 local terms energy: -127.284784 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -365.639459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.639459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.167784 (E_RNA) where: Base-Base interactions energy: -244.014 where: short stacking energy: -112.772 Base-Backbone interact. energy: -0.519 local terms energy: -123.635282 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -382.918456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.918456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.604321 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.162 local terms energy: -131.057680 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -392.867550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.867550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.414054 (E_RNA) where: Base-Base interactions energy: -269.755 where: short stacking energy: -120.054 Base-Backbone interact. energy: 0.668 local terms energy: -124.327009 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -360.089019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.089019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.757613 (E_RNA) where: Base-Base interactions energy: -237.007 where: short stacking energy: -99.479 Base-Backbone interact. energy: -0.067 local terms energy: -123.684082 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -471.896000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.896000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.706578 (E_RNA) where: Base-Base interactions energy: -322.205 where: short stacking energy: -145.550 Base-Backbone interact. energy: 0.022 local terms energy: -150.524011 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -465.834774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.834774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.938883 (E_RNA) where: Base-Base interactions energy: -318.927 where: short stacking energy: -137.268 Base-Backbone interact. energy: -0.723 local terms energy: -146.288725 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -39.599 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -449.778110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.778110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.243117 (E_RNA) where: Base-Base interactions energy: -305.562 where: short stacking energy: -141.940 Base-Backbone interact. energy: -0.399 local terms energy: -145.282355 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -441.279202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.279202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.457764 (E_RNA) where: Base-Base interactions energy: -302.853 where: short stacking energy: -133.737 Base-Backbone interact. energy: 0.025 local terms energy: -139.629584 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -40.791 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -404.931541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.931541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.217399 (E_RNA) where: Base-Base interactions energy: -272.580 where: short stacking energy: -118.037 Base-Backbone interact. energy: -0.308 local terms energy: -132.329566 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -32.418 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: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -419.230327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.230327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.850941 (E_RNA) where: Base-Base interactions energy: -273.839 where: short stacking energy: -119.994 Base-Backbone interact. energy: -0.588 local terms energy: -146.424165 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -372.682248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.682248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.691857 (E_RNA) where: Base-Base interactions energy: -248.728 where: short stacking energy: -104.354 Base-Backbone interact. energy: -0.357 local terms energy: -123.606850 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -30.190 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: 224 Temperature: 1.250000 Total energy: -358.374776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.374776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.419695 (E_RNA) where: Base-Base interactions energy: -249.293 where: short stacking energy: -107.703 Base-Backbone interact. energy: -0.734 local terms energy: -110.392675 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -367.720271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.720271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.145348 (E_RNA) where: Base-Base interactions energy: -243.367 where: short stacking energy: -106.616 Base-Backbone interact. energy: -0.659 local terms energy: -125.119154 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -349.845370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.845370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.021054 (E_RNA) where: Base-Base interactions energy: -230.539 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.925 local terms energy: -119.557079 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -28.143 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: 225 Temperature: 0.900000 Total energy: -480.259288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.259288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.615568 (E_RNA) where: Base-Base interactions energy: -326.235 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.803 local terms energy: -154.578116 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -467.739090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.739090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.818920 (E_RNA) where: Base-Base interactions energy: -314.657 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.526 local terms energy: -152.635952 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -41.176 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: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -459.488871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.488871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.631335 (E_RNA) where: Base-Base interactions energy: -307.839 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.413 local terms energy: -151.379644 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -429.068505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.068505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.703845 (E_RNA) where: Base-Base interactions energy: -289.651 where: short stacking energy: -130.326 Base-Backbone interact. energy: -0.227 local terms energy: -139.825875 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -39.500 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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -398.668451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.668451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.736523 (E_RNA) where: Base-Base interactions energy: -277.277 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.852 local terms energy: -120.607675 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -426.099803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.099803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.336390 (E_RNA) where: Base-Base interactions energy: -291.836 where: short stacking energy: -126.361 Base-Backbone interact. energy: -0.383 local terms energy: -134.117265 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -39.215 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: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -356.631966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.631966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.222101 (E_RNA) where: Base-Base interactions energy: -237.724 where: short stacking energy: -115.913 Base-Backbone interact. energy: -0.046 local terms energy: -119.452395 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -367.812237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.812237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.464490 (E_RNA) where: Base-Base interactions energy: -233.096 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.037 local terms energy: -135.331161 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -366.254609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.254609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.951716 (E_RNA) where: Base-Base interactions energy: -236.945 where: short stacking energy: -115.124 Base-Backbone interact. energy: -0.030 local terms energy: -129.977457 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -367.988433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.988433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.220433 (E_RNA) where: Base-Base interactions energy: -234.421 where: short stacking energy: -117.481 Base-Backbone interact. energy: -0.016 local terms energy: -133.783606 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -36.647 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: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -479.216489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.216489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.859009 (E_RNA) where: Base-Base interactions energy: -320.181 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.010 local terms energy: -160.667858 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 1.643 (S_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: 226 Temperature: 0.950000 Total energy: -458.943162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.943162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103870 (E_RNA) where: Base-Base interactions energy: -315.542 where: short stacking energy: -145.559 Base-Backbone interact. energy: -0.149 local terms energy: -143.412424 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -447.055665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.055665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.353136 (E_RNA) where: Base-Base interactions energy: -300.560 where: short stacking energy: -139.941 Base-Backbone interact. energy: -0.174 local terms energy: -148.619778 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -448.044517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.044517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.313248 (E_RNA) where: Base-Base interactions energy: -303.721 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.020 local terms energy: -144.572346 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -402.237515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.237515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.876621 (E_RNA) where: Base-Base interactions energy: -274.788 where: short stacking energy: -124.381 Base-Backbone interact. energy: -0.212 local terms energy: -127.877017 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -35.428 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -395.938888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.938888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.341595 (E_RNA) where: Base-Base interactions energy: -278.569 where: short stacking energy: -116.826 Base-Backbone interact. energy: -0.562 local terms energy: -119.210225 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -32.958 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: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -379.203865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.203865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.281946 (E_RNA) where: Base-Base interactions energy: -252.013 where: short stacking energy: -112.948 Base-Backbone interact. energy: -0.671 local terms energy: -128.597770 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -342.019673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.019673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.313563 (E_RNA) where: Base-Base interactions energy: -215.231 where: short stacking energy: -110.140 Base-Backbone interact. energy: 0.112 local terms energy: -127.194849 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -31.709 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -377.232286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.232286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.790639 (E_RNA) where: Base-Base interactions energy: -268.267 where: short stacking energy: -127.541 Base-Backbone interact. energy: -0.324 local terms energy: -109.199000 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -353.057524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.057524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.694238 (E_RNA) where: Base-Base interactions energy: -225.784 where: short stacking energy: -111.471 Base-Backbone interact. energy: 0.364 local terms energy: -128.274213 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -30.414 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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -473.566293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.566293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.916951 (E_RNA) where: Base-Base interactions energy: -325.193 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.746 local terms energy: -148.978065 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 1.351 (S_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: 227 Temperature: 0.950000 Total energy: -458.725749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.725749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.426722 (E_RNA) where: Base-Base interactions energy: -315.975 where: short stacking energy: -143.388 Base-Backbone interact. energy: -1.069 local terms energy: -143.382754 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 1.701 (S_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: 227 Temperature: 1.000000 Total energy: -459.441894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.441894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.815049 (E_RNA) where: Base-Base interactions energy: -306.316 where: short stacking energy: -143.295 Base-Backbone interact. energy: -1.087 local terms energy: -152.411324 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -46.461 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: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -441.830686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.830686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.205823 (E_RNA) where: Base-Base interactions energy: -306.340 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.009 local terms energy: -135.857524 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -42.468 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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -428.121864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.121864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.471021 (E_RNA) where: Base-Base interactions energy: -293.681 where: short stacking energy: -134.125 Base-Backbone interact. energy: -0.079 local terms energy: -134.710805 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -389.970680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.970680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.772910 (E_RNA) where: Base-Base interactions energy: -271.013 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.093 local terms energy: -122.666478 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -385.858654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.858654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.194637 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -119.393 Base-Backbone interact. energy: 0.173 local terms energy: -130.338123 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -377.694295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.694295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.885478 (E_RNA) where: Base-Base interactions energy: -251.502 where: short stacking energy: -109.002 Base-Backbone interact. energy: 0.579 local terms energy: -126.962067 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -336.614736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.614736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.484042 (E_RNA) where: Base-Base interactions energy: -222.468 where: short stacking energy: -114.777 Base-Backbone interact. energy: -0.159 local terms energy: -114.856810 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.869 (S_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: 227 Temperature: 1.350000 Total energy: -340.361682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.361682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.484181 (E_RNA) where: Base-Base interactions energy: -212.590 where: short stacking energy: -104.424 Base-Backbone interact. energy: -0.280 local terms energy: -128.614045 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 1.122 (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: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -466.650933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.650933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.352355 (E_RNA) where: Base-Base interactions energy: -318.972 where: short stacking energy: -152.010 Base-Backbone interact. energy: 0.307 local terms energy: -149.687371 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -469.289844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.289844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.619434 (E_RNA) where: Base-Base interactions energy: -320.888 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.635 local terms energy: -148.096639 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -47.082 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: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -448.029434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.029434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.737030 (E_RNA) where: Base-Base interactions energy: -305.439 where: short stacking energy: -135.128 Base-Backbone interact. energy: -0.307 local terms energy: -143.990753 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -445.959695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.959695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.174871 (E_RNA) where: Base-Base interactions energy: -305.973 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.015 local terms energy: -140.186476 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -44.689 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: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -417.611652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.611652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.832209 (E_RNA) where: Base-Base interactions energy: -281.260 where: short stacking energy: -130.382 Base-Backbone interact. energy: -0.400 local terms energy: -136.171782 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -37.628 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -420.961129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.961129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.068996 (E_RNA) where: Base-Base interactions energy: -291.659 where: short stacking energy: -124.451 Base-Backbone interact. energy: -0.419 local terms energy: -128.990851 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -40.428 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -375.084101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.084101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.026059 (E_RNA) where: Base-Base interactions energy: -260.786 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.515 local terms energy: -114.725129 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -36.946 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: 228 Temperature: 1.250000 Total energy: -366.121939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.121939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.397884 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.623 local terms energy: -124.909027 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -32.282 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -346.823174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.823174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.831289 (E_RNA) where: Base-Base interactions energy: -235.466 where: short stacking energy: -113.018 Base-Backbone interact. energy: -1.027 local terms energy: -113.338348 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -31.125 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: 228 Temperature: 1.350000 Total energy: -333.026095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.026095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.449767 (E_RNA) where: Base-Base interactions energy: -218.802 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.599 local terms energy: -114.048960 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -29.625 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: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -468.726370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.726370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.563711 (E_RNA) where: Base-Base interactions energy: -318.988 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.609 local terms energy: -150.966072 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -459.425622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.425622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.193454 (E_RNA) where: Base-Base interactions energy: -306.313 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.323 local terms energy: -154.556839 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -455.007583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.007583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.563409 (E_RNA) where: Base-Base interactions energy: -313.617 where: short stacking energy: -146.986 Base-Backbone interact. energy: -0.003 local terms energy: -142.943504 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -444.309266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.309266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.732742 (E_RNA) where: Base-Base interactions energy: -299.054 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.093 local terms energy: -145.585420 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -41.008 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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -435.994269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.994269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.320908 (E_RNA) where: Base-Base interactions energy: -301.638 where: short stacking energy: -143.374 Base-Backbone interact. energy: 0.869 local terms energy: -135.551964 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -424.623041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.623041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.605662 (E_RNA) where: Base-Base interactions energy: -290.974 where: short stacking energy: -130.596 Base-Backbone interact. energy: -1.221 local terms energy: -133.410421 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -420.283288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.283288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.358979 (E_RNA) where: Base-Base interactions energy: -293.863 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.380 local terms energy: -126.115641 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -37.129 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: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -380.504169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.504169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.166285 (E_RNA) where: Base-Base interactions energy: -251.008 where: short stacking energy: -114.095 Base-Backbone interact. energy: -0.033 local terms energy: -130.125149 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -360.102853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.102853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.139341 (E_RNA) where: Base-Base interactions energy: -249.260 where: short stacking energy: -111.770 Base-Backbone interact. energy: -0.427 local terms energy: -110.452326 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -28.244 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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -326.469355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.469355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.596211 (E_RNA) where: Base-Base interactions energy: -229.978 where: short stacking energy: -106.107 Base-Backbone interact. energy: 0.194 local terms energy: -97.811277 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -460.668339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.668339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.045231 (E_RNA) where: Base-Base interactions energy: -315.146 where: short stacking energy: -153.652 Base-Backbone interact. energy: 0.271 local terms energy: -146.170631 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -45.973 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: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -471.088164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.088164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.166051 (E_RNA) where: Base-Base interactions energy: -320.401 where: short stacking energy: -151.784 Base-Backbone interact. energy: -1.059 local terms energy: -151.705956 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -451.352812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.352812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.510178 (E_RNA) where: Base-Base interactions energy: -304.249 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.799 local terms energy: -146.462206 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -45.046 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -434.653107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.653107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.907737 (E_RNA) where: Base-Base interactions energy: -292.459 where: short stacking energy: -140.489 Base-Backbone interact. energy: -0.293 local terms energy: -143.156218 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -44.986 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: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -425.578000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.578000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.761366 (E_RNA) where: Base-Base interactions energy: -282.091 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.691 local terms energy: -142.978856 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -402.859596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.859596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.000869 (E_RNA) where: Base-Base interactions energy: -268.842 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.205 local terms energy: -134.953000 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -433.892772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.892772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.069293 (E_RNA) where: Base-Base interactions energy: -303.239 where: short stacking energy: -134.759 Base-Backbone interact. energy: -0.527 local terms energy: -130.303707 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -389.883498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.883498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.082169 (E_RNA) where: Base-Base interactions energy: -256.129 where: short stacking energy: -108.062 Base-Backbone interact. energy: -0.075 local terms energy: -134.878903 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 1.199 (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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -355.162596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.162596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.647878 (E_RNA) where: Base-Base interactions energy: -234.263 where: short stacking energy: -108.396 Base-Backbone interact. energy: 1.655 local terms energy: -123.039955 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -32.426 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -365.487468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.487468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.046795 (E_RNA) where: Base-Base interactions energy: -244.077 where: short stacking energy: -99.142 Base-Backbone interact. energy: -0.816 local terms energy: -121.153214 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -30.185 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: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -469.772371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.772371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.817276 (E_RNA) where: Base-Base interactions energy: -314.962 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.166 local terms energy: -154.689108 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -46.897 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: 231 Temperature: 0.950000 Total energy: -458.025700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.025700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.322261 (E_RNA) where: Base-Base interactions energy: -304.267 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.002 local terms energy: -154.053543 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -467.331099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.331099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.926984 (E_RNA) where: Base-Base interactions energy: -313.170 where: short stacking energy: -154.418 Base-Backbone interact. energy: -0.110 local terms energy: -154.647271 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -444.608445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.608445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.229545 (E_RNA) where: Base-Base interactions energy: -298.959 where: short stacking energy: -145.385 Base-Backbone interact. energy: 1.242 local terms energy: -148.512333 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -430.436375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.436375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.799816 (E_RNA) where: Base-Base interactions energy: -299.863 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.003 local terms energy: -130.933894 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -411.603282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.603282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.685376 (E_RNA) where: Base-Base interactions energy: -278.666 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.086 local terms energy: -132.933962 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -38.094 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -392.547348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.547348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.554663 (E_RNA) where: Base-Base interactions energy: -272.377 where: short stacking energy: -124.212 Base-Backbone interact. energy: -0.397 local terms energy: -121.780392 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 2.007 (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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -374.416186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.416186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.907232 (E_RNA) where: Base-Base interactions energy: -260.296 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.445 local terms energy: -115.165902 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -374.736263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.736263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.508215 (E_RNA) where: Base-Base interactions energy: -247.507 where: short stacking energy: -105.299 Base-Backbone interact. energy: -0.114 local terms energy: -127.887637 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -331.953425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.953425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.196282 (E_RNA) where: Base-Base interactions energy: -220.633 where: short stacking energy: -97.075 Base-Backbone interact. energy: 0.170 local terms energy: -112.733878 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -471.930715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.930715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.458194 (E_RNA) where: Base-Base interactions energy: -316.179 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.412 local terms energy: -155.866866 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.153 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: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -457.281116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.281116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.355796 (E_RNA) where: Base-Base interactions energy: -310.192 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.294 local terms energy: -146.869649 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -454.554944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.554944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.518684 (E_RNA) where: Base-Base interactions energy: -307.369 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.250 local terms energy: -148.899735 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -452.993565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.993565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.137847 (E_RNA) where: Base-Base interactions energy: -307.224 where: short stacking energy: -128.231 Base-Backbone interact. energy: -0.678 local terms energy: -145.235872 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -423.762344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.762344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.999211 (E_RNA) where: Base-Base interactions energy: -288.764 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.018 local terms energy: -135.217618 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -37.787 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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -438.787753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.787753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.223603 (E_RNA) where: Base-Base interactions energy: -304.832 where: short stacking energy: -142.165 Base-Backbone interact. energy: -0.337 local terms energy: -134.054644 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -41.377 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: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -372.482915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.482915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.839567 (E_RNA) where: Base-Base interactions energy: -249.743 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.249 local terms energy: -122.847225 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -35.427 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: 232 Temperature: 1.250000 Total energy: -378.542617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.542617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.642842 (E_RNA) where: Base-Base interactions energy: -252.450 where: short stacking energy: -105.526 Base-Backbone interact. energy: -0.173 local terms energy: -126.020010 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -27.184 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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -377.972116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.972116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.351839 (E_RNA) where: Base-Base interactions energy: -260.444 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.172 local terms energy: -117.736355 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -32.839 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -356.544580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.544580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.722003 (E_RNA) where: Base-Base interactions energy: -245.419 where: short stacking energy: -111.229 Base-Backbone interact. energy: -0.376 local terms energy: -110.927001 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -469.494851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.494851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.624750 (E_RNA) where: Base-Base interactions energy: -316.176 where: short stacking energy: -138.667 Base-Backbone interact. energy: -1.557 local terms energy: -151.891198 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -44.750 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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -468.445744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.445744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.504874 (E_RNA) where: Base-Base interactions energy: -316.022 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.157 local terms energy: -152.325098 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -44.019 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -448.836215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.836215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.937685 (E_RNA) where: Base-Base interactions energy: -303.932 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.016 local terms energy: -144.989245 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -436.548419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.548419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.201927 (E_RNA) where: Base-Base interactions energy: -304.893 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.199 local terms energy: -133.109835 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -423.633181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.633181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.709834 (E_RNA) where: Base-Base interactions energy: -288.416 where: short stacking energy: -137.673 Base-Backbone interact. energy: -0.520 local terms energy: -134.774210 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -35.300 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -433.396279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.396279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.701633 (E_RNA) where: Base-Base interactions energy: -296.540 where: short stacking energy: -137.773 Base-Backbone interact. energy: -1.003 local terms energy: -136.158708 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -42.380 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: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -389.814714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.814714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.997863 (E_RNA) where: Base-Base interactions energy: -252.214 where: short stacking energy: -120.426 Base-Backbone interact. energy: -0.640 local terms energy: -137.143844 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -420.071882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.071882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.231022 (E_RNA) where: Base-Base interactions energy: -289.622 where: short stacking energy: -122.652 Base-Backbone interact. energy: -1.255 local terms energy: -129.354444 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -33.781 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: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -344.632267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.632267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.053053 (E_RNA) where: Base-Base interactions energy: -220.178 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.961 local terms energy: -123.913752 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -33.594 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -353.593610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.593610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.113711 (E_RNA) where: Base-Base interactions energy: -234.568 where: short stacking energy: -109.996 Base-Backbone interact. energy: -0.401 local terms energy: -119.145649 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -27.285 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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -461.373144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.373144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.583006 (E_RNA) where: Base-Base interactions energy: -309.865 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.008 local terms energy: -151.710201 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -461.350246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.350246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.555514 (E_RNA) where: Base-Base interactions energy: -312.042 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.002 local terms energy: -149.511688 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -44.072 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: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -454.949673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.949673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.139591 (E_RNA) where: Base-Base interactions energy: -309.840 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.639 local terms energy: -144.660777 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -441.671867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.671867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.221231 (E_RNA) where: Base-Base interactions energy: -306.991 where: short stacking energy: -131.160 Base-Backbone interact. energy: -0.589 local terms energy: -135.641767 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -436.192455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.192455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.919604 (E_RNA) where: Base-Base interactions energy: -314.860 where: short stacking energy: -131.471 Base-Backbone interact. energy: -0.108 local terms energy: -121.951670 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -408.832678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.832678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.128401 (E_RNA) where: Base-Base interactions energy: -272.356 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.144 local terms energy: -136.627876 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -38.441 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -413.945771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.945771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.391088 (E_RNA) where: Base-Base interactions energy: -294.798 where: short stacking energy: -125.439 Base-Backbone interact. energy: -0.294 local terms energy: -119.298353 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -31.051 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: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -409.080617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.080617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.241825 (E_RNA) where: Base-Base interactions energy: -273.679 where: short stacking energy: -139.371 Base-Backbone interact. energy: -0.114 local terms energy: -135.448169 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -352.722738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.722738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.533499 (E_RNA) where: Base-Base interactions energy: -239.493 where: short stacking energy: -104.200 Base-Backbone interact. energy: -0.462 local terms energy: -113.579063 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -350.293579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.293579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.567227 (E_RNA) where: Base-Base interactions energy: -232.602 where: short stacking energy: -112.493 Base-Backbone interact. energy: -0.402 local terms energy: -119.563346 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -473.358445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.358445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.864946 (E_RNA) where: Base-Base interactions energy: -315.380 where: short stacking energy: -144.416 Base-Backbone interact. energy: 0.506 local terms energy: -158.990583 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -470.615795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.615795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.861503 (E_RNA) where: Base-Base interactions energy: -316.147 where: short stacking energy: -148.128 Base-Backbone interact. energy: -0.069 local terms energy: -154.645681 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -448.775746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.775746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.626681 (E_RNA) where: Base-Base interactions energy: -297.957 where: short stacking energy: -147.067 Base-Backbone interact. energy: 1.007 local terms energy: -152.677347 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -442.536342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.536342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.721528 (E_RNA) where: Base-Base interactions energy: -298.505 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.048 local terms energy: -144.168476 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -430.579400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.579400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.491687 (E_RNA) where: Base-Base interactions energy: -287.805 where: short stacking energy: -118.671 Base-Backbone interact. energy: -0.036 local terms energy: -144.650156 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -403.163073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.163073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.502376 (E_RNA) where: Base-Base interactions energy: -264.304 where: short stacking energy: -127.399 Base-Backbone interact. energy: -0.297 local terms energy: -139.901361 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -396.265050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.265050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.571972 (E_RNA) where: Base-Base interactions energy: -280.489 where: short stacking energy: -131.978 Base-Backbone interact. energy: -0.867 local terms energy: -115.216026 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -370.196781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.196781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.710699 (E_RNA) where: Base-Base interactions energy: -252.698 where: short stacking energy: -111.933 Base-Backbone interact. energy: 0.305 local terms energy: -118.317654 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -366.308471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.308471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.425442 (E_RNA) where: Base-Base interactions energy: -245.342 where: short stacking energy: -111.965 Base-Backbone interact. energy: -0.048 local terms energy: -122.034824 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -346.470251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.470251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.256589 (E_RNA) where: Base-Base interactions energy: -231.510 where: short stacking energy: -103.724 Base-Backbone interact. energy: -0.050 local terms energy: -115.696367 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -466.475018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.475018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.898681 (E_RNA) where: Base-Base interactions energy: -306.198 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.243 local terms energy: -160.458320 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -44.430 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: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -460.530805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.530805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.856988 (E_RNA) where: Base-Base interactions energy: -307.657 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.008 local terms energy: -153.192397 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -45.523 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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -442.011010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.011010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.280789 (E_RNA) where: Base-Base interactions energy: -300.745 where: short stacking energy: -125.301 Base-Backbone interact. energy: -0.252 local terms energy: -141.283473 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -451.106092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.106092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.871109 (E_RNA) where: Base-Base interactions energy: -307.982 where: short stacking energy: -133.023 Base-Backbone interact. energy: -0.547 local terms energy: -144.342369 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -439.873030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.873030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.202441 (E_RNA) where: Base-Base interactions energy: -306.240 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.312 local terms energy: -134.649864 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -382.275589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.275589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.346296 (E_RNA) where: Base-Base interactions energy: -250.996 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.353 local terms energy: -130.996895 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -387.935035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.935035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.037830 (E_RNA) where: Base-Base interactions energy: -264.602 where: short stacking energy: -128.251 Base-Backbone interact. energy: 2.562 local terms energy: -125.998491 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -387.718530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.718530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.071633 (E_RNA) where: Base-Base interactions energy: -259.222 where: short stacking energy: -135.566 Base-Backbone interact. energy: -0.281 local terms energy: -128.568581 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -32.901 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: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -364.861214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.861214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.539320 (E_RNA) where: Base-Base interactions energy: -246.656 where: short stacking energy: -110.443 Base-Backbone interact. energy: -0.718 local terms energy: -118.165649 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -361.110211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.110211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.396872 (E_RNA) where: Base-Base interactions energy: -250.282 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.788 local terms energy: -110.326897 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -31.150 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -472.223748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.223748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.467862 (E_RNA) where: Base-Base interactions energy: -313.029 where: short stacking energy: -146.945 Base-Backbone interact. energy: -0.001 local terms energy: -159.438116 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -441.918606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.918606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.115814 (E_RNA) where: Base-Base interactions energy: -297.281 where: short stacking energy: -117.603 Base-Backbone interact. energy: -0.644 local terms energy: -144.190778 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -32.136 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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -454.474880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.474880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.732995 (E_RNA) where: Base-Base interactions energy: -310.892 where: short stacking energy: -138.897 Base-Backbone interact. energy: 0.024 local terms energy: -143.865132 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -434.771737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.771737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.871598 (E_RNA) where: Base-Base interactions energy: -291.006 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.001 local terms energy: -143.865267 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -42.333 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -418.537980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.537980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.661306 (E_RNA) where: Base-Base interactions energy: -271.503 where: short stacking energy: -122.179 Base-Backbone interact. energy: -0.555 local terms energy: -146.602767 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -388.743100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.743100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.780183 (E_RNA) where: Base-Base interactions energy: -269.652 where: short stacking energy: -121.661 Base-Backbone interact. energy: -0.490 local terms energy: -118.637936 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -32.517 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: 237 Temperature: 1.200000 Total energy: -409.382784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.382784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.221914 (E_RNA) where: Base-Base interactions energy: -289.463 where: short stacking energy: -131.115 Base-Backbone interact. energy: 0.843 local terms energy: -121.601441 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -384.988389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.988389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.590828 (E_RNA) where: Base-Base interactions energy: -264.589 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.628 local terms energy: -122.373396 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -36.863 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: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -364.580464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.580464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.564240 (E_RNA) where: Base-Base interactions energy: -244.170 where: short stacking energy: -121.131 Base-Backbone interact. energy: 3.159 local terms energy: -124.553719 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -388.554042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.554042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.086269 (E_RNA) where: Base-Base interactions energy: -279.329 where: short stacking energy: -109.084 Base-Backbone interact. energy: -0.018 local terms energy: -111.738834 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -450.090447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.090447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.132573 (E_RNA) where: Base-Base interactions energy: -306.911 where: short stacking energy: -131.787 Base-Backbone interact. energy: -0.723 local terms energy: -142.499360 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -462.344798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.344798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.802610 (E_RNA) where: Base-Base interactions energy: -306.062 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.004 local terms energy: -156.736436 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -454.056698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.056698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.218159 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -147.105 Base-Backbone interact. energy: -0.044 local terms energy: -137.433458 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -440.425336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.425336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.456664 (E_RNA) where: Base-Base interactions energy: -307.104 where: short stacking energy: -138.305 Base-Backbone interact. energy: -1.305 local terms energy: -133.047866 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -432.162120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.162120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.364658 (E_RNA) where: Base-Base interactions energy: -292.134 where: short stacking energy: -133.333 Base-Backbone interact. energy: 0.092 local terms energy: -140.322942 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -45.310 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: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -388.207053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.207053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.501550 (E_RNA) where: Base-Base interactions energy: -252.153 where: short stacking energy: -123.287 Base-Backbone interact. energy: -0.614 local terms energy: -135.734564 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -396.283650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.283650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.639128 (E_RNA) where: Base-Base interactions energy: -264.199 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.397 local terms energy: -133.043058 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -405.814689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.814689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.156541 (E_RNA) where: Base-Base interactions energy: -279.995 where: short stacking energy: -127.858 Base-Backbone interact. energy: -0.188 local terms energy: -125.973794 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -392.340234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.340234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.861831 (E_RNA) where: Base-Base interactions energy: -278.401 where: short stacking energy: -111.539 Base-Backbone interact. energy: -0.199 local terms energy: -115.261936 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -387.108077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.108077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.844239 (E_RNA) where: Base-Base interactions energy: -257.394 where: short stacking energy: -116.576 Base-Backbone interact. energy: -0.233 local terms energy: -130.217102 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -450.252970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.252970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.492189 (E_RNA) where: Base-Base interactions energy: -306.794 where: short stacking energy: -128.732 Base-Backbone interact. energy: -0.131 local terms energy: -143.566823 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -459.610246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.610246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.903434 (E_RNA) where: Base-Base interactions energy: -307.109 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.006 local terms energy: -152.788443 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -45.396 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: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -464.059213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.059213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.218253 (E_RNA) where: Base-Base interactions energy: -320.114 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.010 local terms energy: -144.094095 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -46.170 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: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -430.738360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.738360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.017235 (E_RNA) where: Base-Base interactions energy: -288.236 where: short stacking energy: -142.119 Base-Backbone interact. energy: -0.268 local terms energy: -142.512955 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -429.106890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.106890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.698705 (E_RNA) where: Base-Base interactions energy: -292.575 where: short stacking energy: -129.602 Base-Backbone interact. energy: -0.012 local terms energy: -137.112087 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -410.221326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.221326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.366278 (E_RNA) where: Base-Base interactions energy: -285.236 where: short stacking energy: -135.146 Base-Backbone interact. energy: 0.199 local terms energy: -128.328724 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -38.751 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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -374.898964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.898964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.135253 (E_RNA) where: Base-Base interactions energy: -256.741 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.553 local terms energy: -117.840673 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -36.087 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: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -375.198208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.198208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.325283 (E_RNA) where: Base-Base interactions energy: -253.358 where: short stacking energy: -116.916 Base-Backbone interact. energy: -0.158 local terms energy: -121.809445 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -357.804429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.804429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.873886 (E_RNA) where: Base-Base interactions energy: -246.730 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.315 local terms energy: -110.829536 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -350.341300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.341300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.733047 (E_RNA) where: Base-Base interactions energy: -247.643 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.847 local terms energy: -102.243255 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -32.383 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -472.033305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.033305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.204904 (E_RNA) where: Base-Base interactions energy: -319.022 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.610 local terms energy: -152.572886 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -458.522637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.522637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.743187 (E_RNA) where: Base-Base interactions energy: -307.194 where: short stacking energy: -143.399 Base-Backbone interact. energy: 0.260 local terms energy: -151.809253 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -445.225527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.225527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.287666 (E_RNA) where: Base-Base interactions energy: -296.859 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.751 local terms energy: -147.678132 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -41.299 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -434.731844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.731844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.515600 (E_RNA) where: Base-Base interactions energy: -291.293 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.083 local terms energy: -144.139032 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -428.735913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.735913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.939554 (E_RNA) where: Base-Base interactions energy: -295.771 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.389 local terms energy: -134.780045 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -418.830174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.830174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.247634 (E_RNA) where: Base-Base interactions energy: -284.696 where: short stacking energy: -133.570 Base-Backbone interact. energy: -0.273 local terms energy: -134.278587 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -416.642461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.642461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.254325 (E_RNA) where: Base-Base interactions energy: -278.168 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.001 local terms energy: -139.084729 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -366.975935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.975935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.843863 (E_RNA) where: Base-Base interactions energy: -242.424 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.731 local terms energy: -124.689504 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -344.702929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.702929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.797519 (E_RNA) where: Base-Base interactions energy: -231.904 where: short stacking energy: -105.505 Base-Backbone interact. energy: -0.540 local terms energy: -112.354436 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -352.677071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.677071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.773896 (E_RNA) where: Base-Base interactions energy: -238.991 where: short stacking energy: -96.125 Base-Backbone interact. energy: -0.324 local terms energy: -113.459525 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -469.380062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.380062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.419623 (E_RNA) where: Base-Base interactions energy: -319.942 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.362 local terms energy: -149.116050 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -456.907170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.907170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.019933 (E_RNA) where: Base-Base interactions energy: -309.820 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.342 local terms energy: -146.858508 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -451.305330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.305330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.596971 (E_RNA) where: Base-Base interactions energy: -301.367 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.605 local terms energy: -149.624930 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -45.100 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: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -447.654653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.654653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.381607 (E_RNA) where: Base-Base interactions energy: -301.616 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.010 local terms energy: -147.755145 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -435.790888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.790888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.994169 (E_RNA) where: Base-Base interactions energy: -292.720 where: short stacking energy: -141.704 Base-Backbone interact. energy: -0.628 local terms energy: -142.646468 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -40.376 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: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -415.058686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.058686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.304714 (E_RNA) where: Base-Base interactions energy: -280.344 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.107 local terms energy: -134.854397 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -404.608872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.608872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.911852 (E_RNA) where: Base-Base interactions energy: -270.069 where: short stacking energy: -125.394 Base-Backbone interact. energy: -0.335 local terms energy: -134.508416 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -37.199 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: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -398.012621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.012621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.188944 (E_RNA) where: Base-Base interactions energy: -273.918 where: short stacking energy: -122.571 Base-Backbone interact. energy: -0.007 local terms energy: -124.263638 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -41.030 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -350.074318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.074318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.586103 (E_RNA) where: Base-Base interactions energy: -235.107 where: short stacking energy: -99.286 Base-Backbone interact. energy: -0.022 local terms energy: -115.457520 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -30.836 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: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -351.708599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.708599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.968030 (E_RNA) where: Base-Base interactions energy: -245.591 where: short stacking energy: -108.794 Base-Backbone interact. energy: -0.031 local terms energy: -107.346222 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -461.216995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.216995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.518404 (E_RNA) where: Base-Base interactions energy: -319.361 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.287 local terms energy: -141.870264 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -472.088425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.088425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.182747 (E_RNA) where: Base-Base interactions energy: -318.959 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.217 local terms energy: -153.006430 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -47.488 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: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -458.623797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.623797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.762802 (E_RNA) where: Base-Base interactions energy: -310.841 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.010 local terms energy: -147.912739 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -43.234 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: 242 Temperature: 1.050000 Total energy: -439.325144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.325144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.720788 (E_RNA) where: Base-Base interactions energy: -305.364 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.140 local terms energy: -136.216428 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -45.660 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -424.023307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.023307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.226786 (E_RNA) where: Base-Base interactions energy: -288.753 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.001 local terms energy: -135.473299 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -42.111 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: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -419.013948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.013948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.555357 (E_RNA) where: Base-Base interactions energy: -282.860 where: short stacking energy: -146.278 Base-Backbone interact. energy: -0.996 local terms energy: -135.699127 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -423.676262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.676262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.049875 (E_RNA) where: Base-Base interactions energy: -280.611 where: short stacking energy: -138.399 Base-Backbone interact. energy: -0.190 local terms energy: -143.248903 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -45.231 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -411.476623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.476623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.811073 (E_RNA) where: Base-Base interactions energy: -283.320 where: short stacking energy: -125.498 Base-Backbone interact. energy: -0.010 local terms energy: -129.481647 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -347.617710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.617710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.859520 (E_RNA) where: Base-Base interactions energy: -225.961 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.052 local terms energy: -122.846635 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -356.050401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.050401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.829609 (E_RNA) where: Base-Base interactions energy: -230.326 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.051 local terms energy: -126.452265 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -457.334810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.334810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.337444 (E_RNA) where: Base-Base interactions energy: -312.231 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.020 local terms energy: -145.086304 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -458.941567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.941567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.189553 (E_RNA) where: Base-Base interactions energy: -311.211 where: short stacking energy: -145.505 Base-Backbone interact. energy: -0.043 local terms energy: -147.935426 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -452.615183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.615183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.836191 (E_RNA) where: Base-Base interactions energy: -299.841 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.258 local terms energy: -152.737158 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -439.696186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.696186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.009910 (E_RNA) where: Base-Base interactions energy: -292.391 where: short stacking energy: -141.946 Base-Backbone interact. energy: -0.282 local terms energy: -147.336579 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -41.939 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -443.221670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.221670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.305086 (E_RNA) where: Base-Base interactions energy: -304.093 where: short stacking energy: -130.879 Base-Backbone interact. energy: -0.053 local terms energy: -140.159494 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 1.083 (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: 243 Temperature: 1.150000 Total energy: -419.123911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.123911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.601075 (E_RNA) where: Base-Base interactions energy: -286.406 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.283 local terms energy: -132.911924 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -409.662998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.662998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.979163 (E_RNA) where: Base-Base interactions energy: -290.568 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.575 local terms energy: -120.836598 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -41.289 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: 243 Temperature: 1.250000 Total energy: -382.509790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.509790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.385417 (E_RNA) where: Base-Base interactions energy: -264.985 where: short stacking energy: -113.542 Base-Backbone interact. energy: 0.070 local terms energy: -118.469827 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -355.000873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.000873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.398619 (E_RNA) where: Base-Base interactions energy: -229.788 where: short stacking energy: -111.843 Base-Backbone interact. energy: -0.276 local terms energy: -125.335025 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -352.759995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.759995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.184708 (E_RNA) where: Base-Base interactions energy: -233.329 where: short stacking energy: -115.612 Base-Backbone interact. energy: 1.322 local terms energy: -121.178093 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -464.497179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.497179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.733366 (E_RNA) where: Base-Base interactions energy: -314.775 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.007 local terms energy: -149.951572 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -45.378 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -443.862127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.862127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.975057 (E_RNA) where: Base-Base interactions energy: -306.615 where: short stacking energy: -136.863 Base-Backbone interact. energy: -0.070 local terms energy: -137.290207 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -458.125267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.125267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.989862 (E_RNA) where: Base-Base interactions energy: -315.253 where: short stacking energy: -141.849 Base-Backbone interact. energy: 0.566 local terms energy: -145.302566 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -448.907965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.907965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.078509 (E_RNA) where: Base-Base interactions energy: -302.702 where: short stacking energy: -136.459 Base-Backbone interact. energy: -0.117 local terms energy: -146.259024 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -41.343 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -440.316535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.316535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.684716 (E_RNA) where: Base-Base interactions energy: -295.978 where: short stacking energy: -132.635 Base-Backbone interact. energy: -0.198 local terms energy: -144.508775 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -419.546723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.546723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.381735 (E_RNA) where: Base-Base interactions energy: -289.441 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.243 local terms energy: -132.698141 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -46.303 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: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -405.719972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.719972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.847491 (E_RNA) where: Base-Base interactions energy: -273.934 where: short stacking energy: -130.131 Base-Backbone interact. energy: -0.263 local terms energy: -131.650222 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -36.571 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -383.053615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.053615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.321618 (E_RNA) where: Base-Base interactions energy: -253.373 where: short stacking energy: -129.145 Base-Backbone interact. energy: 0.851 local terms energy: -130.799862 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -42.486 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: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -366.157890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.157890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.421987 (E_RNA) where: Base-Base interactions energy: -255.085 where: short stacking energy: -109.649 Base-Backbone interact. energy: -0.810 local terms energy: -110.526947 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -22.985 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: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -368.832267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.832267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.019470 (E_RNA) where: Base-Base interactions energy: -245.106 where: short stacking energy: -122.604 Base-Backbone interact. energy: -0.047 local terms energy: -123.866664 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -35.506 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: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -466.876271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.876271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.095130 (E_RNA) where: Base-Base interactions energy: -312.709 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.241 local terms energy: -154.145847 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -43.456 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -465.141310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.141310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.352277 (E_RNA) where: Base-Base interactions energy: -324.137 where: short stacking energy: -140.703 Base-Backbone interact. energy: -0.106 local terms energy: -143.109879 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -448.791062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.791062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.862755 (E_RNA) where: Base-Base interactions energy: -309.064 where: short stacking energy: -129.357 Base-Backbone interact. energy: 1.828 local terms energy: -141.626993 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -35.713 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -451.548232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.548232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.863028 (E_RNA) where: Base-Base interactions energy: -302.345 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.000 local terms energy: -149.518041 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -443.879788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.879788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.110248 (E_RNA) where: Base-Base interactions energy: -297.329 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.002 local terms energy: -146.779141 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -413.361382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.361382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.612253 (E_RNA) where: Base-Base interactions energy: -288.666 where: short stacking energy: -128.506 Base-Backbone interact. energy: -0.010 local terms energy: -124.936280 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -378.866774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.866774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.199888 (E_RNA) where: Base-Base interactions energy: -263.221 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.359 local terms energy: -117.620267 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -39.275 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: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -388.119389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.119389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.499065 (E_RNA) where: Base-Base interactions energy: -261.858 where: short stacking energy: -119.151 Base-Backbone interact. energy: -0.659 local terms energy: -125.981139 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -32.718 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: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -345.654842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.654842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.026146 (E_RNA) where: Base-Base interactions energy: -229.583 where: short stacking energy: -86.063 Base-Backbone interact. energy: 0.742 local terms energy: -117.184865 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -25.149 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: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -308.529840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.529840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.893859 (E_RNA) where: Base-Base interactions energy: -201.300 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.133 local terms energy: -108.460498 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -467.758040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.758040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.497043 (E_RNA) where: Base-Base interactions energy: -324.683 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.645 local terms energy: -144.168783 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -456.177709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.177709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.290060 (E_RNA) where: Base-Base interactions energy: -308.152 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.212 local terms energy: -147.925598 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -453.474298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.474298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.646953 (E_RNA) where: Base-Base interactions energy: -308.396 where: short stacking energy: -150.800 Base-Backbone interact. energy: -0.012 local terms energy: -145.238599 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -442.855789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.855789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.045123 (E_RNA) where: Base-Base interactions energy: -296.218 where: short stacking energy: -134.984 Base-Backbone interact. energy: -0.204 local terms energy: -146.623580 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -424.829556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.829556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.169831 (E_RNA) where: Base-Base interactions energy: -293.059 where: short stacking energy: -126.452 Base-Backbone interact. energy: 0.458 local terms energy: -132.568483 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -428.041728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.041728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.169702 (E_RNA) where: Base-Base interactions energy: -287.835 where: short stacking energy: -136.698 Base-Backbone interact. energy: 0.126 local terms energy: -140.460724 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -393.556430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.556430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.044315 (E_RNA) where: Base-Base interactions energy: -257.246 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.135 local terms energy: -136.663329 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -35.171 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -368.707611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.707611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.380329 (E_RNA) where: Base-Base interactions energy: -246.044 where: short stacking energy: -117.471 Base-Backbone interact. energy: -0.698 local terms energy: -123.638441 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -331.044421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.044421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.471289 (E_RNA) where: Base-Base interactions energy: -219.738 where: short stacking energy: -89.144 Base-Backbone interact. energy: -0.634 local terms energy: -111.100163 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -26.196 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -340.109509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.109509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.553261 (E_RNA) where: Base-Base interactions energy: -236.279 where: short stacking energy: -112.371 Base-Backbone interact. energy: -0.081 local terms energy: -104.193570 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -28.225 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: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -470.274745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.274745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.452283 (E_RNA) where: Base-Base interactions energy: -318.653 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.017 local terms energy: -151.782497 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -44.732 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -461.301680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.301680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.316765 (E_RNA) where: Base-Base interactions energy: -308.446 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.282 local terms energy: -152.588530 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -47.924 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -452.576417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.576417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.834055 (E_RNA) where: Base-Base interactions energy: -305.055 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.575 local terms energy: -147.203334 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -452.863725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.863725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.037257 (E_RNA) where: Base-Base interactions energy: -300.923 where: short stacking energy: -147.082 Base-Backbone interact. energy: 0.090 local terms energy: -152.204365 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -436.775194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.775194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.432131 (E_RNA) where: Base-Base interactions energy: -301.070 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.443 local terms energy: -135.919411 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -398.646424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.646424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.969335 (E_RNA) where: Base-Base interactions energy: -272.546 where: short stacking energy: -123.177 Base-Backbone interact. energy: -0.453 local terms energy: -125.970066 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -34.640 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -400.534420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.534420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.892014 (E_RNA) where: Base-Base interactions energy: -274.278 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.002 local terms energy: -126.611824 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -42.401 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: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -366.288216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.288216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.893071 (E_RNA) where: Base-Base interactions energy: -247.585 where: short stacking energy: -108.074 Base-Backbone interact. energy: -0.287 local terms energy: -120.020172 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -367.931678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.931678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.044536 (E_RNA) where: Base-Base interactions energy: -260.281 where: short stacking energy: -117.583 Base-Backbone interact. energy: 2.054 local terms energy: -110.817902 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -325.492559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.492559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.900829 (E_RNA) where: Base-Base interactions energy: -207.604 where: short stacking energy: -90.144 Base-Backbone interact. energy: -0.293 local terms energy: -120.004193 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -26.129 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: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -456.136884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.136884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.231982 (E_RNA) where: Base-Base interactions energy: -306.828 where: short stacking energy: -150.448 Base-Backbone interact. energy: -1.284 local terms energy: -148.120581 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -42.384 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -459.075529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.075529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.138209 (E_RNA) where: Base-Base interactions energy: -321.589 where: short stacking energy: -145.023 Base-Backbone interact. energy: -1.042 local terms energy: -136.507620 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -40.075 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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -443.579452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.579452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.955647 (E_RNA) where: Base-Base interactions energy: -304.199 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.526 local terms energy: -139.230641 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -37.058 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: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -439.861475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.861475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.155894 (E_RNA) where: Base-Base interactions energy: -295.420 where: short stacking energy: -129.041 Base-Backbone interact. energy: -0.003 local terms energy: -144.733143 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -42.078 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: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -412.959328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.959328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.241050 (E_RNA) where: Base-Base interactions energy: -281.067 where: short stacking energy: -125.468 Base-Backbone interact. energy: -0.181 local terms energy: -131.992428 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -438.967575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.967575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.209711 (E_RNA) where: Base-Base interactions energy: -295.967 where: short stacking energy: -131.601 Base-Backbone interact. energy: -0.251 local terms energy: -142.991226 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -38.845 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -418.599755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.599755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.158297 (E_RNA) where: Base-Base interactions energy: -288.352 where: short stacking energy: -117.918 Base-Backbone interact. energy: -0.337 local terms energy: -130.470124 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -34.778 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: 248 Temperature: 1.250000 Total energy: -368.963203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.963203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.481766 (E_RNA) where: Base-Base interactions energy: -255.683 where: short stacking energy: -112.660 Base-Backbone interact. energy: -0.917 local terms energy: -112.881814 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -388.073622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.073622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.115950 (E_RNA) where: Base-Base interactions energy: -269.946 where: short stacking energy: -125.977 Base-Backbone interact. energy: -0.042 local terms energy: -118.127516 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -343.852640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.852640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.094243 (E_RNA) where: Base-Base interactions energy: -242.964 where: short stacking energy: -105.867 Base-Backbone interact. energy: 4.375 local terms energy: -105.504982 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -471.718426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.718426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.795445 (E_RNA) where: Base-Base interactions energy: -319.403 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.375 local terms energy: -152.017289 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -41.881 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -472.897406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.897406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.030586 (E_RNA) where: Base-Base interactions energy: -328.185 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.051 local terms energy: -144.794512 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -39.023 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -455.368267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.368267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.699344 (E_RNA) where: Base-Base interactions energy: -306.767 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.863 local terms energy: -148.068625 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -41.772 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: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -439.150471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.150471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.144278 (E_RNA) where: Base-Base interactions energy: -305.315 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.318 local terms energy: -135.511317 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -436.633312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.633312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.832519 (E_RNA) where: Base-Base interactions energy: -293.043 where: short stacking energy: -128.654 Base-Backbone interact. energy: -0.120 local terms energy: -143.669759 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -422.057036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.057036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.086353 (E_RNA) where: Base-Base interactions energy: -290.612 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.744 local terms energy: -131.729997 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -422.166634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.166634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.444444 (E_RNA) where: Base-Base interactions energy: -295.549 where: short stacking energy: -134.177 Base-Backbone interact. energy: -0.341 local terms energy: -126.553894 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -38.593 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -382.689594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.689594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.973923 (E_RNA) where: Base-Base interactions energy: -252.350 where: short stacking energy: -121.716 Base-Backbone interact. energy: -0.052 local terms energy: -130.572437 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -37.781 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: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -369.105788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.105788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.268239 (E_RNA) where: Base-Base interactions energy: -255.722 where: short stacking energy: -115.939 Base-Backbone interact. energy: -1.015 local terms energy: -112.531890 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -36.476 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: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -345.022163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.022163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.391106 (E_RNA) where: Base-Base interactions energy: -226.665 where: short stacking energy: -103.185 Base-Backbone interact. energy: -0.665 local terms energy: -118.061774 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -22.740 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -462.952643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.952643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.992411 (E_RNA) where: Base-Base interactions energy: -318.368 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.005 local terms energy: -144.619501 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -470.757639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.757639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.158359 (E_RNA) where: Base-Base interactions energy: -324.850 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.732 local terms energy: -145.576071 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -463.876075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.876075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.175976 (E_RNA) where: Base-Base interactions energy: -316.458 where: short stacking energy: -139.671 Base-Backbone interact. energy: -0.002 local terms energy: -147.715707 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -433.348489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.348489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.570018 (E_RNA) where: Base-Base interactions energy: -290.806 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.175 local terms energy: -142.589423 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -440.562040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.562040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.185081 (E_RNA) where: Base-Base interactions energy: -302.978 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.615 local terms energy: -137.592675 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -422.517697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.517697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.911477 (E_RNA) where: Base-Base interactions energy: -293.745 where: short stacking energy: -133.295 Base-Backbone interact. energy: -0.828 local terms energy: -129.338779 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 1.394 (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: 250 Temperature: 1.200000 Total energy: -381.145688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.145688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.407220 (E_RNA) where: Base-Base interactions energy: -260.115 where: short stacking energy: -106.206 Base-Backbone interact. energy: -0.988 local terms energy: -121.304652 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -373.677842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.677842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.787663 (E_RNA) where: Base-Base interactions energy: -245.402 where: short stacking energy: -119.443 Base-Backbone interact. energy: -0.982 local terms energy: -127.403962 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -34.185 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: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -366.746473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.746473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.410229 (E_RNA) where: Base-Base interactions energy: -257.346 where: short stacking energy: -109.330 Base-Backbone interact. energy: -0.926 local terms energy: -109.138248 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -349.058198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.058198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.295847 (E_RNA) where: Base-Base interactions energy: -233.817 where: short stacking energy: -111.547 Base-Backbone interact. energy: -1.081 local terms energy: -115.398228 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -466.517959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.517959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.638772 (E_RNA) where: Base-Base interactions energy: -309.805 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.035 local terms energy: -156.798585 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -476.261272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.261272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.387896 (E_RNA) where: Base-Base interactions energy: -328.254 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.001 local terms energy: -150.133327 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -458.575142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.575142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.719844 (E_RNA) where: Base-Base interactions energy: -321.201 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.171 local terms energy: -137.346996 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -451.309495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.309495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.579164 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.612 local terms energy: -137.538823 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -42.862 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: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -437.223265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.223265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.354722 (E_RNA) where: Base-Base interactions energy: -295.838 where: short stacking energy: -130.192 Base-Backbone interact. energy: -0.099 local terms energy: -141.418328 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -391.119001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.119001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.024419 (E_RNA) where: Base-Base interactions energy: -259.168 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.089 local terms energy: -132.767042 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -404.257130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.257130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.664444 (E_RNA) where: Base-Base interactions energy: -270.552 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.112 local terms energy: -134.000756 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -384.437804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.437804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.981661 (E_RNA) where: Base-Base interactions energy: -265.136 where: short stacking energy: -113.711 Base-Backbone interact. energy: -0.170 local terms energy: -119.676407 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -360.744311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.744311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.868706 (E_RNA) where: Base-Base interactions energy: -241.981 where: short stacking energy: -103.327 Base-Backbone interact. energy: 0.089 local terms energy: -118.977320 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -348.943708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.943708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.992208 (E_RNA) where: Base-Base interactions energy: -229.895 where: short stacking energy: -108.929 Base-Backbone interact. energy: -0.490 local terms energy: -119.607032 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 1.049 (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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -460.898453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.898453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.187829 (E_RNA) where: Base-Base interactions energy: -314.224 where: short stacking energy: -147.426 Base-Backbone interact. energy: -0.074 local terms energy: -148.889331 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -461.665401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.665401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.778048 (E_RNA) where: Base-Base interactions energy: -306.452 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.436 local terms energy: -154.889765 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -446.977518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.977518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.100367 (E_RNA) where: Base-Base interactions energy: -302.051 where: short stacking energy: -144.149 Base-Backbone interact. energy: 0.051 local terms energy: -145.099800 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -44.759 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -446.678766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.678766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.768310 (E_RNA) where: Base-Base interactions energy: -312.749 where: short stacking energy: -135.043 Base-Backbone interact. energy: 0.880 local terms energy: -134.898856 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -34.706 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -436.046044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.046044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.330825 (E_RNA) where: Base-Base interactions energy: -292.706 where: short stacking energy: -133.414 Base-Backbone interact. energy: -0.249 local terms energy: -143.375869 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -40.425 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: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -394.389293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.389293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.514805 (E_RNA) where: Base-Base interactions energy: -265.528 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.063 local terms energy: -128.924411 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -404.346805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.346805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.967848 (E_RNA) where: Base-Base interactions energy: -283.819 where: short stacking energy: -120.467 Base-Backbone interact. energy: -0.071 local terms energy: -122.078212 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -357.895894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.895894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.257119 (E_RNA) where: Base-Base interactions energy: -236.898 where: short stacking energy: -111.882 Base-Backbone interact. energy: -0.392 local terms energy: -120.967984 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -360.626234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.626234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.469968 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -114.359 Base-Backbone interact. energy: -0.082 local terms energy: -119.976242 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 1.844 (S_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: 252 Temperature: 1.350000 Total energy: -338.455367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.455367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.879132 (E_RNA) where: Base-Base interactions energy: -229.788 where: short stacking energy: -101.251 Base-Backbone interact. energy: -0.168 local terms energy: -108.923924 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -8.580 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -29.499 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -468.157930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.157930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.926768 (E_RNA) where: Base-Base interactions energy: -320.120 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.578 local terms energy: -149.228452 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -459.868012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.868012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.170090 (E_RNA) where: Base-Base interactions energy: -306.226 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.380 local terms energy: -153.564207 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -457.821144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.821144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.895455 (E_RNA) where: Base-Base interactions energy: -307.929 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.300 local terms energy: -149.666532 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -46.199 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: 253 Temperature: 1.050000 Total energy: -450.324793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.324793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.033777 (E_RNA) where: Base-Base interactions energy: -309.333 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.821 local terms energy: -140.879892 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -35.898 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -429.741803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.741803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.806483 (E_RNA) where: Base-Base interactions energy: -292.217 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.102 local terms energy: -137.487404 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -421.436201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.436201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.462720 (E_RNA) where: Base-Base interactions energy: -295.641 where: short stacking energy: -131.673 Base-Backbone interact. energy: -0.312 local terms energy: -127.510499 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -374.549779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.549779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.742645 (E_RNA) where: Base-Base interactions energy: -255.285 where: short stacking energy: -110.882 Base-Backbone interact. energy: -0.650 local terms energy: -118.807671 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -29.895 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: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -379.662786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.662786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.861241 (E_RNA) where: Base-Base interactions energy: -260.907 where: short stacking energy: -108.572 Base-Backbone interact. energy: -0.501 local terms energy: -120.452752 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -356.059470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.059470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.364462 (E_RNA) where: Base-Base interactions energy: -236.656 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.211 local terms energy: -119.497591 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -330.165290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.165290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.474885 (E_RNA) where: Base-Base interactions energy: -233.519 where: short stacking energy: -106.605 Base-Backbone interact. energy: 1.131 local terms energy: -98.087281 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -8.641 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -462.786066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.786066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.509996 (E_RNA) where: Base-Base interactions energy: -323.108 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.005 local terms energy: -140.397090 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -456.823348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.823348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.019509 (E_RNA) where: Base-Base interactions energy: -307.625 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.848 local terms energy: -148.546888 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -40.318 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: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -457.572453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.572453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.705172 (E_RNA) where: Base-Base interactions energy: -324.920 where: short stacking energy: -140.701 Base-Backbone interact. energy: -0.244 local terms energy: -132.541212 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -38.803 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -443.740308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.740308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.128526 (E_RNA) where: Base-Base interactions energy: -305.406 where: short stacking energy: -130.359 Base-Backbone interact. energy: 0.050 local terms energy: -138.772729 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -437.639495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.639495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.933286 (E_RNA) where: Base-Base interactions energy: -295.281 where: short stacking energy: -138.720 Base-Backbone interact. energy: -0.388 local terms energy: -142.264877 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -421.928263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.928263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.045818 (E_RNA) where: Base-Base interactions energy: -290.236 where: short stacking energy: -135.148 Base-Backbone interact. energy: -0.176 local terms energy: -131.633921 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -377.770432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.770432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.149421 (E_RNA) where: Base-Base interactions energy: -270.776 where: short stacking energy: -113.463 Base-Backbone interact. energy: 4.094 local terms energy: -111.468175 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -27.310 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -373.398901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.398901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.735107 (E_RNA) where: Base-Base interactions energy: -246.981 where: short stacking energy: -118.821 Base-Backbone interact. energy: -0.664 local terms energy: -126.090573 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -37.428 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -350.811416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.811416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.021976 (E_RNA) where: Base-Base interactions energy: -237.908 where: short stacking energy: -105.092 Base-Backbone interact. energy: -0.175 local terms energy: -112.939189 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -347.207052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.207052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.692569 (E_RNA) where: Base-Base interactions energy: -236.413 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.100 local terms energy: -111.179959 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -471.075798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.075798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.291195 (E_RNA) where: Base-Base interactions energy: -314.884 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.578 local terms energy: -155.828620 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -46.045 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: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -465.406085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.406085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.655221 (E_RNA) where: Base-Base interactions energy: -322.418 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.065 local terms energy: -143.172231 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -42.873 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: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -448.996379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.996379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.959701 (E_RNA) where: Base-Base interactions energy: -308.999 where: short stacking energy: -128.303 Base-Backbone interact. energy: -0.419 local terms energy: -140.541478 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -448.416393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.416393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.485558 (E_RNA) where: Base-Base interactions energy: -304.646 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.162 local terms energy: -143.677194 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -440.808582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.808582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.096258 (E_RNA) where: Base-Base interactions energy: -299.978 where: short stacking energy: -136.303 Base-Backbone interact. energy: -0.211 local terms energy: -140.907524 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -40.789 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: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -432.656777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.656777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.865400 (E_RNA) where: Base-Base interactions energy: -303.868 where: short stacking energy: -121.971 Base-Backbone interact. energy: -0.864 local terms energy: -130.134018 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -38.677 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -393.543072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.543072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.312591 (E_RNA) where: Base-Base interactions energy: -260.632 where: short stacking energy: -127.979 Base-Backbone interact. energy: -0.347 local terms energy: -133.334261 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -360.412843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.412843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.412187 (E_RNA) where: Base-Base interactions energy: -232.926 where: short stacking energy: -113.465 Base-Backbone interact. energy: -0.532 local terms energy: -127.954774 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -367.791417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.791417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.601226 (E_RNA) where: Base-Base interactions energy: -241.453 where: short stacking energy: -105.547 Base-Backbone interact. energy: 2.284 local terms energy: -129.432283 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -347.615670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.615670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.166666 (E_RNA) where: Base-Base interactions energy: -231.638 where: short stacking energy: -106.731 Base-Backbone interact. energy: -0.377 local terms energy: -117.150862 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -469.675230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.675230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.790405 (E_RNA) where: Base-Base interactions energy: -327.661 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.717 local terms energy: -141.412215 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -36.757 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: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -480.339985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.339985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.507288 (E_RNA) where: Base-Base interactions energy: -321.629 where: short stacking energy: -143.887 Base-Backbone interact. energy: -1.028 local terms energy: -157.850286 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -451.379476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.379476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.149843 (E_RNA) where: Base-Base interactions energy: -313.207 where: short stacking energy: -143.369 Base-Backbone interact. energy: -0.586 local terms energy: -139.357247 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -450.701474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.701474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.907762 (E_RNA) where: Base-Base interactions energy: -314.635 where: short stacking energy: -136.212 Base-Backbone interact. energy: -0.905 local terms energy: -135.368397 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -439.174660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.174660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.257935 (E_RNA) where: Base-Base interactions energy: -301.416 where: short stacking energy: -122.638 Base-Backbone interact. energy: 1.008 local terms energy: -138.849944 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -36.588 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -438.858144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.858144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.044159 (E_RNA) where: Base-Base interactions energy: -285.703 where: short stacking energy: -143.643 Base-Backbone interact. energy: -0.001 local terms energy: -153.339541 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -396.777391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.777391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.858676 (E_RNA) where: Base-Base interactions energy: -278.450 where: short stacking energy: -135.633 Base-Backbone interact. energy: -0.150 local terms energy: -118.258632 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -363.009568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.009568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.795629 (E_RNA) where: Base-Base interactions energy: -254.392 where: short stacking energy: -110.764 Base-Backbone interact. energy: 0.242 local terms energy: -110.645890 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -371.787831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.787831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203194 (E_RNA) where: Base-Base interactions energy: -246.324 where: short stacking energy: -101.531 Base-Backbone interact. energy: 0.843 local terms energy: -126.722198 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -372.963724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.963724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.341720 (E_RNA) where: Base-Base interactions energy: -261.188 where: short stacking energy: -117.158 Base-Backbone interact. energy: -0.028 local terms energy: -114.125672 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -473.430614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.430614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.115369 (E_RNA) where: Base-Base interactions energy: -335.180 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.184 local terms energy: -139.751304 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -460.255492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.255492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.583305 (E_RNA) where: Base-Base interactions energy: -314.636 where: short stacking energy: -141.667 Base-Backbone interact. energy: -0.142 local terms energy: -146.805385 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 1.328 (S_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: 257 Temperature: 1.000000 Total energy: -466.606660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.606660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.825050 (E_RNA) where: Base-Base interactions energy: -318.744 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.632 local terms energy: -147.448605 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -43.173 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: 257 Temperature: 1.050000 Total energy: -460.437330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.437330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.488216 (E_RNA) where: Base-Base interactions energy: -310.794 where: short stacking energy: -131.325 Base-Backbone interact. energy: -0.617 local terms energy: -149.077981 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -420.777361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.777361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.180339 (E_RNA) where: Base-Base interactions energy: -282.421 where: short stacking energy: -130.688 Base-Backbone interact. energy: -1.488 local terms energy: -137.271278 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -395.115951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.115951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.316170 (E_RNA) where: Base-Base interactions energy: -255.660 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.514 local terms energy: -139.142140 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -39.839 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -402.772217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.772217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.864209 (E_RNA) where: Base-Base interactions energy: -282.593 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.495 local terms energy: -119.776338 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -35.718 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: 257 Temperature: 1.250000 Total energy: -375.118089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.118089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.873487 (E_RNA) where: Base-Base interactions energy: -255.743 where: short stacking energy: -117.688 Base-Backbone interact. energy: -0.582 local terms energy: -119.548828 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -360.222011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.222011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.300694 (E_RNA) where: Base-Base interactions energy: -247.502 where: short stacking energy: -109.932 Base-Backbone interact. energy: -0.227 local terms energy: -114.571562 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -38.657 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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -347.099475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.099475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.789916 (E_RNA) where: Base-Base interactions energy: -225.925 where: short stacking energy: -116.006 Base-Backbone interact. energy: -0.802 local terms energy: -121.062991 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -469.047461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.047461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.009674 (E_RNA) where: Base-Base interactions energy: -325.330 where: short stacking energy: -138.041 Base-Backbone interact. energy: -0.621 local terms energy: -145.058293 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -470.064129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.064129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.046661 (E_RNA) where: Base-Base interactions energy: -328.980 where: short stacking energy: -127.161 Base-Backbone interact. energy: -0.451 local terms energy: -141.615577 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -441.628563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.628563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.732066 (E_RNA) where: Base-Base interactions energy: -292.183 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.002 local terms energy: -149.547024 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -456.074051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.074051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.173283 (E_RNA) where: Base-Base interactions energy: -305.042 where: short stacking energy: -128.421 Base-Backbone interact. energy: -0.977 local terms energy: -150.154519 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -423.964460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.964460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.964460 (E_RNA) where: Base-Base interactions energy: -289.667 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.037 local terms energy: -134.260599 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -410.915983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.915983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.732753 (E_RNA) where: Base-Base interactions energy: -283.343 where: short stacking energy: -123.158 Base-Backbone interact. energy: -0.039 local terms energy: -128.350994 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -403.110722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.110722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.202460 (E_RNA) where: Base-Base interactions energy: -275.808 where: short stacking energy: -115.621 Base-Backbone interact. energy: -0.009 local terms energy: -130.385587 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -40.206 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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -384.150676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.150676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.656539 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.126 local terms energy: -130.776087 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 2.506 (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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -353.725760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.725760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.818520 (E_RNA) where: Base-Base interactions energy: -245.046 where: short stacking energy: -100.521 Base-Backbone interact. energy: -0.609 local terms energy: -108.162760 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -29.878 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: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -349.727554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.727554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.224267 (E_RNA) where: Base-Base interactions energy: -233.323 where: short stacking energy: -102.735 Base-Backbone interact. energy: -0.108 local terms energy: -118.793422 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -32.753 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: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -471.279316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.279316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.951251 (E_RNA) where: Base-Base interactions energy: -316.619 where: short stacking energy: -149.783 Base-Backbone interact. energy: 0.291 local terms energy: -156.622411 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -47.041 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -459.760358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.760358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.256284 (E_RNA) where: Base-Base interactions energy: -304.863 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.772 local terms energy: -154.621242 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -45.276 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: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -449.844386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.844386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.477030 (E_RNA) where: Base-Base interactions energy: -311.078 where: short stacking energy: -132.355 Base-Backbone interact. energy: -0.159 local terms energy: -140.240041 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -445.093740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.093740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.277957 (E_RNA) where: Base-Base interactions energy: -310.853 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.307 local terms energy: -134.117502 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -40.893 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -448.200017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.200017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.368502 (E_RNA) where: Base-Base interactions energy: -305.306 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.452 local terms energy: -142.610358 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -38.246 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -407.587366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.587366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.845701 (E_RNA) where: Base-Base interactions energy: -284.526 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.496 local terms energy: -122.823761 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -392.045796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.045796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.086051 (E_RNA) where: Base-Base interactions energy: -261.850 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.135 local terms energy: -131.100883 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -375.104425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.104425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.202801 (E_RNA) where: Base-Base interactions energy: -266.912 where: short stacking energy: -108.931 Base-Backbone interact. energy: -0.476 local terms energy: -107.815067 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -367.402804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.402804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.867699 (E_RNA) where: Base-Base interactions energy: -234.668 where: short stacking energy: -115.793 Base-Backbone interact. energy: -0.229 local terms energy: -132.970533 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -36.761 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: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -367.303142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.303142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.927286 (E_RNA) where: Base-Base interactions energy: -249.967 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.055 local terms energy: -117.904544 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -33.227 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: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -463.304131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.304131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.390505 (E_RNA) where: Base-Base interactions energy: -314.426 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.997 local terms energy: -147.967801 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -467.375366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.375366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.587021 (E_RNA) where: Base-Base interactions energy: -319.369 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.562 local terms energy: -148.656141 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -446.217897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.217897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.471694 (E_RNA) where: Base-Base interactions energy: -301.361 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.086 local terms energy: -145.025283 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -39.871 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -437.153552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.153552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.478733 (E_RNA) where: Base-Base interactions energy: -289.597 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.119 local terms energy: -147.762707 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -456.885519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.885519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.051180 (E_RNA) where: Base-Base interactions energy: -307.275 where: short stacking energy: -132.910 Base-Backbone interact. energy: -0.160 local terms energy: -149.615532 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -412.010095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.010095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.388374 (E_RNA) where: Base-Base interactions energy: -281.896 where: short stacking energy: -111.555 Base-Backbone interact. energy: 0.601 local terms energy: -131.093102 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -402.535566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.535566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.813618 (E_RNA) where: Base-Base interactions energy: -272.765 where: short stacking energy: -123.028 Base-Backbone interact. energy: 1.450 local terms energy: -131.498585 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -38.514 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: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -384.061069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.061069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.517803 (E_RNA) where: Base-Base interactions energy: -261.465 where: short stacking energy: -127.334 Base-Backbone interact. energy: -0.638 local terms energy: -123.415341 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 1.457 (S_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: 260 Temperature: 1.300000 Total energy: -357.240193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.240193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.281120 (E_RNA) where: Base-Base interactions energy: -243.193 where: short stacking energy: -113.463 Base-Backbone interact. energy: -0.058 local terms energy: -115.029741 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -353.752388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.752388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.127657 (E_RNA) where: Base-Base interactions energy: -234.146 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.023 local terms energy: -119.959289 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -478.498966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.498966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.540807 (E_RNA) where: Base-Base interactions energy: -321.909 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.167 local terms energy: -157.465102 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -465.847342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.847342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.980016 (E_RNA) where: Base-Base interactions energy: -313.091 where: short stacking energy: -144.913 Base-Backbone interact. energy: -0.019 local terms energy: -152.869300 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -46.322 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: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -454.755152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.755152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.416441 (E_RNA) where: Base-Base interactions energy: -308.302 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.264 local terms energy: -147.851168 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -46.136 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: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -453.844395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.844395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.175013 (E_RNA) where: Base-Base interactions energy: -320.447 where: short stacking energy: -140.010 Base-Backbone interact. energy: -0.376 local terms energy: -133.352132 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -40.916 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: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -431.542920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.542920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.769514 (E_RNA) where: Base-Base interactions energy: -291.476 where: short stacking energy: -130.925 Base-Backbone interact. energy: -0.070 local terms energy: -140.223436 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -41.122 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: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -373.138445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.138445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.559505 (E_RNA) where: Base-Base interactions energy: -253.688 where: short stacking energy: -111.363 Base-Backbone interact. energy: -0.341 local terms energy: -119.531012 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -33.794 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: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -412.468148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.468148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.276556 (E_RNA) where: Base-Base interactions energy: -285.260 where: short stacking energy: -121.494 Base-Backbone interact. energy: -0.250 local terms energy: -127.765910 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -402.320389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.320389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.670166 (E_RNA) where: Base-Base interactions energy: -268.237 where: short stacking energy: -128.149 Base-Backbone interact. energy: -0.047 local terms energy: -134.385957 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -353.802040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.802040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.200574 (E_RNA) where: Base-Base interactions energy: -234.063 where: short stacking energy: -108.625 Base-Backbone interact. energy: -0.170 local terms energy: -119.967436 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -32.472 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -336.758841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.758841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.683885 (E_RNA) where: Base-Base interactions energy: -233.420 where: short stacking energy: -103.650 Base-Backbone interact. energy: -0.905 local terms energy: -103.358877 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -18.377 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -478.390038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.390038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.945335 (E_RNA) where: Base-Base interactions energy: -319.676 where: short stacking energy: -146.769 Base-Backbone interact. energy: -0.136 local terms energy: -159.132944 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -470.670280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.670280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.110285 (E_RNA) where: Base-Base interactions energy: -314.992 where: short stacking energy: -142.521 Base-Backbone interact. energy: -1.245 local terms energy: -156.873371 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -455.104589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.104589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.134520 (E_RNA) where: Base-Base interactions energy: -311.246 where: short stacking energy: -127.261 Base-Backbone interact. energy: 0.081 local terms energy: -143.970040 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -37.733 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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -440.639358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.639358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.786564 (E_RNA) where: Base-Base interactions energy: -293.513 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.579 local terms energy: -146.693987 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -449.708219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.708219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.593272 (E_RNA) where: Base-Base interactions energy: -302.805 where: short stacking energy: -142.052 Base-Backbone interact. energy: -0.001 local terms energy: -149.787391 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -45.372 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: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -371.168016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.168016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.286229 (E_RNA) where: Base-Base interactions energy: -245.335 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.642 local terms energy: -125.309078 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -377.792951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.792951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.048760 (E_RNA) where: Base-Base interactions energy: -261.744 where: short stacking energy: -112.162 Base-Backbone interact. energy: -0.720 local terms energy: -115.584585 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -398.171146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.171146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.307716 (E_RNA) where: Base-Base interactions energy: -256.467 where: short stacking energy: -121.965 Base-Backbone interact. energy: -1.021 local terms energy: -140.820322 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -358.440796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.440796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.783397 (E_RNA) where: Base-Base interactions energy: -245.499 where: short stacking energy: -130.627 Base-Backbone interact. energy: 0.456 local terms energy: -113.740342 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -11.459 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -34.978 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: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -361.386150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.386150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.980453 (E_RNA) where: Base-Base interactions energy: -250.237 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.146 local terms energy: -112.596853 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -9.249 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -460.142498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.142498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.726393 (E_RNA) where: Base-Base interactions energy: -320.907 where: short stacking energy: -136.487 Base-Backbone interact. energy: -0.006 local terms energy: -140.813406 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -477.649790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.649790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.038899 (E_RNA) where: Base-Base interactions energy: -327.593 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.069 local terms energy: -150.377164 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -41.270 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: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -453.212591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.212591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.947940 (E_RNA) where: Base-Base interactions energy: -310.607 where: short stacking energy: -136.398 Base-Backbone interact. energy: 0.414 local terms energy: -144.755364 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -458.968404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.968404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.263895 (E_RNA) where: Base-Base interactions energy: -306.471 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.053 local terms energy: -154.740073 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -439.095761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.095761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.136058 (E_RNA) where: Base-Base interactions energy: -301.251 where: short stacking energy: -136.474 Base-Backbone interact. energy: -0.003 local terms energy: -137.882169 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -45.631 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: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -404.069196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.069196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.311925 (E_RNA) where: Base-Base interactions energy: -270.640 where: short stacking energy: -119.685 Base-Backbone interact. energy: -0.487 local terms energy: -134.185587 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -374.878190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.878190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.372870 (E_RNA) where: Base-Base interactions energy: -248.918 where: short stacking energy: -117.768 Base-Backbone interact. energy: -0.209 local terms energy: -126.245919 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -35.787 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: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -387.545465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.545465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.168647 (E_RNA) where: Base-Base interactions energy: -255.307 where: short stacking energy: -113.560 Base-Backbone interact. energy: -0.175 local terms energy: -132.686762 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -358.212471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.212471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.477316 (E_RNA) where: Base-Base interactions energy: -245.726 where: short stacking energy: -106.666 Base-Backbone interact. energy: -0.193 local terms energy: -112.558384 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -28.611 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -389.880822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.880822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.591682 (E_RNA) where: Base-Base interactions energy: -270.486 where: short stacking energy: -127.562 Base-Backbone interact. energy: -0.266 local terms energy: -120.839644 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -475.254757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.254757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.264441 (E_RNA) where: Base-Base interactions energy: -326.322 where: short stacking energy: -140.834 Base-Backbone interact. energy: -0.727 local terms energy: -148.215363 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -41.181 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -469.579989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.579989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.273274 (E_RNA) where: Base-Base interactions energy: -326.435 where: short stacking energy: -146.909 Base-Backbone interact. energy: -0.095 local terms energy: -143.743526 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -457.421229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.421229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.129457 (E_RNA) where: Base-Base interactions energy: -318.350 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.300 local terms energy: -141.479522 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 2.708 (S_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: -440.458924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.458924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.205796 (E_RNA) where: Base-Base interactions energy: -307.452 where: short stacking energy: -132.621 Base-Backbone interact. energy: -0.023 local terms energy: -133.730272 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -41.980 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -438.688209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.688209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.629184 (E_RNA) where: Base-Base interactions energy: -309.273 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.048 local terms energy: -130.308594 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -377.582218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.582218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.769643 (E_RNA) where: Base-Base interactions energy: -245.218 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.212 local terms energy: -132.339589 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -354.742634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.742634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.330137 (E_RNA) where: Base-Base interactions energy: -235.296 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.151 local terms energy: -120.883278 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -373.958737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.958737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.225496 (E_RNA) where: Base-Base interactions energy: -245.316 where: short stacking energy: -102.850 Base-Backbone interact. energy: -1.120 local terms energy: -127.790026 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -25.360 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: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -379.644511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.644511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.835156 (E_RNA) where: Base-Base interactions energy: -261.430 where: short stacking energy: -123.943 Base-Backbone interact. energy: -0.329 local terms energy: -120.076397 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -37.212 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: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -372.144437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.144437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.673849 (E_RNA) where: Base-Base interactions energy: -251.032 where: short stacking energy: -106.607 Base-Backbone interact. energy: -0.317 local terms energy: -121.324913 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -487.619677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.619677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.656130 (E_RNA) where: Base-Base interactions energy: -334.265 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.619 local terms energy: -152.772693 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -41.571 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: 265 Temperature: 0.950000 Total energy: -464.347730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.347730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.606528 (E_RNA) where: Base-Base interactions energy: -323.150 where: short stacking energy: -149.600 Base-Backbone interact. energy: -0.003 local terms energy: -142.454237 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -469.695592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.695592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.848520 (E_RNA) where: Base-Base interactions energy: -321.056 where: short stacking energy: -132.082 Base-Backbone interact. energy: 0.197 local terms energy: -148.989711 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -39.343 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -436.648430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.648430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.000604 (E_RNA) where: Base-Base interactions energy: -292.015 where: short stacking energy: -143.425 Base-Backbone interact. energy: -1.039 local terms energy: -143.946494 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -45.628 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: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -431.732136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.732136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.887155 (E_RNA) where: Base-Base interactions energy: -295.092 where: short stacking energy: -128.440 Base-Backbone interact. energy: -0.068 local terms energy: -138.727813 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -43.450 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -376.789110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.789110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.947302 (E_RNA) where: Base-Base interactions energy: -246.580 where: short stacking energy: -117.587 Base-Backbone interact. energy: -0.840 local terms energy: -129.527146 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -37.526 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -378.171199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.171199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.379351 (E_RNA) where: Base-Base interactions energy: -255.651 where: short stacking energy: -114.893 Base-Backbone interact. energy: -0.088 local terms energy: -123.640427 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 1.208 (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: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -372.095710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.095710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.232201 (E_RNA) where: Base-Base interactions energy: -258.658 where: short stacking energy: -113.608 Base-Backbone interact. energy: 0.003 local terms energy: -115.577233 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -401.417844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.417844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.566286 (E_RNA) where: Base-Base interactions energy: -277.124 where: short stacking energy: -130.031 Base-Backbone interact. energy: -0.227 local terms energy: -124.215553 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -39.958 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: 265 Temperature: 1.350000 Total energy: -370.065286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.065286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.140571 (E_RNA) where: Base-Base interactions energy: -251.703 where: short stacking energy: -105.858 Base-Backbone interact. energy: -0.005 local terms energy: -120.431835 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -33.193 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: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -464.235147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.235147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.767104 (E_RNA) where: Base-Base interactions energy: -319.353 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.478 local terms energy: -144.936464 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -44.464 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: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -469.212641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.212641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.260466 (E_RNA) where: Base-Base interactions energy: -330.674 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.168 local terms energy: -138.418663 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -462.842012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.842012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.082672 (E_RNA) where: Base-Base interactions energy: -319.493 where: short stacking energy: -140.185 Base-Backbone interact. energy: 0.382 local terms energy: -143.971915 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -451.628362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.628362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.780522 (E_RNA) where: Base-Base interactions energy: -314.658 where: short stacking energy: -137.266 Base-Backbone interact. energy: -0.005 local terms energy: -138.117530 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -434.052636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.052636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.697003 (E_RNA) where: Base-Base interactions energy: -291.602 where: short stacking energy: -133.622 Base-Backbone interact. energy: -0.241 local terms energy: -142.853736 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -401.832573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.832573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.987032 (E_RNA) where: Base-Base interactions energy: -266.910 where: short stacking energy: -127.637 Base-Backbone interact. energy: 0.135 local terms energy: -135.212260 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -39.170 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: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -412.589530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.589530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.880531 (E_RNA) where: Base-Base interactions energy: -278.479 where: short stacking energy: -118.381 Base-Backbone interact. energy: -0.582 local terms energy: -133.819228 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -35.396 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: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -391.037511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.037511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.243315 (E_RNA) where: Base-Base interactions energy: -270.760 where: short stacking energy: -125.146 Base-Backbone interact. energy: -0.240 local terms energy: -120.243238 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -32.729 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: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -360.105328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.105328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.295186 (E_RNA) where: Base-Base interactions energy: -242.328 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.232 local terms energy: -119.734836 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -341.959445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.959445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.554853 (E_RNA) where: Base-Base interactions energy: -230.493 where: short stacking energy: -107.408 Base-Backbone interact. energy: 0.297 local terms energy: -112.359221 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -464.009399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.009399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.220344 (E_RNA) where: Base-Base interactions energy: -320.687 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.422 local terms energy: -143.111605 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -469.204891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.204891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.469489 (E_RNA) where: Base-Base interactions energy: -321.343 where: short stacking energy: -143.112 Base-Backbone interact. energy: -0.355 local terms energy: -147.770808 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -43.316 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -462.135132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.135132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.170334 (E_RNA) where: Base-Base interactions energy: -329.809 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.188 local terms energy: -132.174091 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -40.378 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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -422.614780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.614780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.165615 (E_RNA) where: Base-Base interactions energy: -283.893 where: short stacking energy: -131.072 Base-Backbone interact. energy: -0.257 local terms energy: -139.014913 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -435.728204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.728204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.152061 (E_RNA) where: Base-Base interactions energy: -300.233 where: short stacking energy: -137.433 Base-Backbone interact. energy: -0.050 local terms energy: -136.869753 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 1.424 (S_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: 267 Temperature: 1.150000 Total energy: -421.800445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.800445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.287948 (E_RNA) where: Base-Base interactions energy: -281.301 where: short stacking energy: -123.681 Base-Backbone interact. energy: -0.012 local terms energy: -140.975717 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -41.045 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: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -380.566591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.566591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.207953 (E_RNA) where: Base-Base interactions energy: -247.592 where: short stacking energy: -124.503 Base-Backbone interact. energy: -0.967 local terms energy: -132.648943 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -359.924153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.924153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.092372 (E_RNA) where: Base-Base interactions energy: -242.677 where: short stacking energy: -120.917 Base-Backbone interact. energy: -0.194 local terms energy: -117.221088 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -361.047009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.047009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.213093 (E_RNA) where: Base-Base interactions energy: -239.005 where: short stacking energy: -115.749 Base-Backbone interact. energy: -0.262 local terms energy: -124.945538 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 3.166 (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: 267 Temperature: 1.350000 Total energy: -361.101902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.101902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.914555 (E_RNA) where: Base-Base interactions energy: -240.223 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.685 local terms energy: -122.006201 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -460.152432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.152432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.301829 (E_RNA) where: Base-Base interactions energy: -309.552 where: short stacking energy: -132.008 Base-Backbone interact. energy: -0.377 local terms energy: -150.372136 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -465.183687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.183687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.387338 (E_RNA) where: Base-Base interactions energy: -319.314 where: short stacking energy: -143.355 Base-Backbone interact. energy: -0.250 local terms energy: -146.823587 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -445.565064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.565064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.750269 (E_RNA) where: Base-Base interactions energy: -295.490 where: short stacking energy: -141.676 Base-Backbone interact. energy: -0.022 local terms energy: -150.238406 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -46.009 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: 268 Temperature: 1.050000 Total energy: -445.927468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.927468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.088891 (E_RNA) where: Base-Base interactions energy: -300.210 where: short stacking energy: -143.698 Base-Backbone interact. energy: -0.537 local terms energy: -145.341302 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -42.295 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -436.473604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.473604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.667536 (E_RNA) where: Base-Base interactions energy: -294.889 where: short stacking energy: -124.782 Base-Backbone interact. energy: -0.213 local terms energy: -142.564936 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -42.567 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: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -419.536361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.536361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.083922 (E_RNA) where: Base-Base interactions energy: -286.020 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.509 local terms energy: -133.555627 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -392.861227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.861227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.755692 (E_RNA) where: Base-Base interactions energy: -258.667 where: short stacking energy: -125.440 Base-Backbone interact. energy: -0.296 local terms energy: -134.792109 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -364.346516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.346516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.552077 (E_RNA) where: Base-Base interactions energy: -248.235 where: short stacking energy: -115.387 Base-Backbone interact. energy: -0.092 local terms energy: -116.224883 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -36.105 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: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -372.788641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.788641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.956052 (E_RNA) where: Base-Base interactions energy: -258.361 where: short stacking energy: -111.459 Base-Backbone interact. energy: -0.322 local terms energy: -114.272406 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -27.663 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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -356.635383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.635383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.468081 (E_RNA) where: Base-Base interactions energy: -243.938 where: short stacking energy: -105.256 Base-Backbone interact. energy: 0.026 local terms energy: -113.556727 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -477.280920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.280920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.548964 (E_RNA) where: Base-Base interactions energy: -327.380 where: short stacking energy: -143.585 Base-Backbone interact. energy: 0.260 local terms energy: -152.429065 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 2.268 (S_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: 269 Temperature: 0.950000 Total energy: -464.108497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.108497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.360320 (E_RNA) where: Base-Base interactions energy: -309.604 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.239 local terms energy: -154.517442 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -45.123 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: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -456.563085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.563085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.615123 (E_RNA) where: Base-Base interactions energy: -305.269 where: short stacking energy: -143.208 Base-Backbone interact. energy: -0.577 local terms energy: -150.768203 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -44.305 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: 269 Temperature: 1.050000 Total energy: -446.923464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.923464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.292474 (E_RNA) where: Base-Base interactions energy: -298.856 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.004 local terms energy: -149.432915 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -451.803455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.803455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.139239 (E_RNA) where: Base-Base interactions energy: -306.573 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.300 local terms energy: -145.266012 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -41.862 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: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -425.511035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.511035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.795946 (E_RNA) where: Base-Base interactions energy: -297.404 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.224 local terms energy: -128.167436 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -40.353 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -362.778648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.778648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.273032 (E_RNA) where: Base-Base interactions energy: -235.760 where: short stacking energy: -112.318 Base-Backbone interact. energy: -0.703 local terms energy: -126.809176 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -24.652 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: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -365.724868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.724868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.282435 (E_RNA) where: Base-Base interactions energy: -242.776 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.830 local terms energy: -122.675670 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.558 (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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -355.901919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.901919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.092826 (E_RNA) where: Base-Base interactions energy: -248.700 where: short stacking energy: -113.744 Base-Backbone interact. energy: -0.395 local terms energy: -106.997446 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -31.133 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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -344.218022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.218022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.414921 (E_RNA) where: Base-Base interactions energy: -234.652 where: short stacking energy: -110.176 Base-Backbone interact. energy: -0.090 local terms energy: -109.672303 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -467.921967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.921967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.945607 (E_RNA) where: Base-Base interactions energy: -327.228 where: short stacking energy: -142.706 Base-Backbone interact. energy: 0.560 local terms energy: -142.278480 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 1.024 (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: 270 Temperature: 0.950000 Total energy: -467.713568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.713568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.855708 (E_RNA) where: Base-Base interactions energy: -316.560 where: short stacking energy: -149.307 Base-Backbone interact. energy: -0.489 local terms energy: -151.806504 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 1.142 (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: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -457.453532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.453532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.608904 (E_RNA) where: Base-Base interactions energy: -321.369 where: short stacking energy: -142.927 Base-Backbone interact. energy: 0.401 local terms energy: -138.641146 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -45.556 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: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -447.546266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.546266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.672974 (E_RNA) where: Base-Base interactions energy: -303.336 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.165 local terms energy: -144.171658 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -44.507 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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -432.592565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.592565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.151916 (E_RNA) where: Base-Base interactions energy: -306.270 where: short stacking energy: -124.082 Base-Backbone interact. energy: -1.105 local terms energy: -126.777311 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -421.302318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.302318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.739959 (E_RNA) where: Base-Base interactions energy: -284.986 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.387 local terms energy: -136.366834 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -381.540562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.540562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.875782 (E_RNA) where: Base-Base interactions energy: -262.975 where: short stacking energy: -123.107 Base-Backbone interact. energy: -0.657 local terms energy: -118.243217 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -36.021 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -352.751856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.751856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.480221 (E_RNA) where: Base-Base interactions energy: -246.375 where: short stacking energy: -103.544 Base-Backbone interact. energy: -0.231 local terms energy: -106.873698 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -25.181 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: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -360.104739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.104739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.576234 (E_RNA) where: Base-Base interactions energy: -242.831 where: short stacking energy: -108.641 Base-Backbone interact. energy: -0.243 local terms energy: -118.502704 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 1.471 (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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -356.287044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.287044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.338494 (E_RNA) where: Base-Base interactions energy: -244.660 where: short stacking energy: -120.271 Base-Backbone interact. energy: -0.104 local terms energy: -113.574791 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -24.170 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: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -464.340445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.340445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.230430 (E_RNA) where: Base-Base interactions energy: -317.321 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.262 local terms energy: -148.647523 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -463.090639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.090639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.359745 (E_RNA) where: Base-Base interactions energy: -309.277 where: short stacking energy: -137.086 Base-Backbone interact. energy: 0.980 local terms energy: -155.063044 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -43.589 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: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -459.817455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.817455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.229311 (E_RNA) where: Base-Base interactions energy: -308.158 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.322 local terms energy: -151.749672 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -444.007979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.007979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.098112 (E_RNA) where: Base-Base interactions energy: -298.590 where: short stacking energy: -135.498 Base-Backbone interact. energy: -0.831 local terms energy: -144.676821 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -41.725 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -438.108107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.108107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.255959 (E_RNA) where: Base-Base interactions energy: -297.860 where: short stacking energy: -144.910 Base-Backbone interact. energy: -0.055 local terms energy: -141.340786 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 1.148 (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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -404.125745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.125745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.294355 (E_RNA) where: Base-Base interactions energy: -269.054 where: short stacking energy: -125.692 Base-Backbone interact. energy: 0.524 local terms energy: -135.764902 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -39.042 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: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -427.105317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.105317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.834481 (E_RNA) where: Base-Base interactions energy: -289.384 where: short stacking energy: -123.508 Base-Backbone interact. energy: -0.770 local terms energy: -137.680394 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -418.047036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.047036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.239926 (E_RNA) where: Base-Base interactions energy: -286.500 where: short stacking energy: -128.566 Base-Backbone interact. energy: -0.073 local terms energy: -131.667575 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -372.398213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.398213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.746115 (E_RNA) where: Base-Base interactions energy: -240.879 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.607 local terms energy: -131.259992 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -344.419355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.419355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.866690 (E_RNA) where: Base-Base interactions energy: -236.459 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.254 local terms energy: -108.154276 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -28.998 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -467.075434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.075434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.224138 (E_RNA) where: Base-Base interactions energy: -306.723 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.962 local terms energy: -159.538883 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -47.258 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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -462.201130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.201130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.287483 (E_RNA) where: Base-Base interactions energy: -315.012 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.043 local terms energy: -147.232853 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -40.884 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: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -449.704324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.704324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.773517 (E_RNA) where: Base-Base interactions energy: -309.299 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.421 local terms energy: -140.052800 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -43.168 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -444.028096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.028096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.220054 (E_RNA) where: Base-Base interactions energy: -304.662 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.043 local terms energy: -139.514559 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -42.228 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: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -432.420321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.420321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.781807 (E_RNA) where: Base-Base interactions energy: -289.309 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.260 local terms energy: -143.212930 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -40.726 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: 272 Temperature: 1.150000 Total energy: -443.178898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.178898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.292489 (E_RNA) where: Base-Base interactions energy: -299.327 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.009 local terms energy: -144.956500 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -406.815204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.815204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.132853 (E_RNA) where: Base-Base interactions energy: -274.950 where: short stacking energy: -126.529 Base-Backbone interact. energy: -0.441 local terms energy: -131.741794 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -40.955 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: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -393.794188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.794188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.019010 (E_RNA) where: Base-Base interactions energy: -263.784 where: short stacking energy: -124.578 Base-Backbone interact. energy: -0.015 local terms energy: -130.220372 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -39.380 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: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -359.300494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.300494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.468896 (E_RNA) where: Base-Base interactions energy: -245.071 where: short stacking energy: -100.003 Base-Backbone interact. energy: -0.355 local terms energy: -114.042695 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -365.540874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.540874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.745074 (E_RNA) where: Base-Base interactions energy: -241.624 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.243 local terms energy: -124.877862 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -463.634760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.634760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.786697 (E_RNA) where: Base-Base interactions energy: -307.040 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.015 local terms energy: -156.731450 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -467.460751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.460751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.702036 (E_RNA) where: Base-Base interactions energy: -318.729 where: short stacking energy: -135.562 Base-Backbone interact. energy: -0.133 local terms energy: -148.839593 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -42.737 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: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -449.087554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.087554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.179566 (E_RNA) where: Base-Base interactions energy: -313.811 where: short stacking energy: -136.095 Base-Backbone interact. energy: -0.542 local terms energy: -134.826884 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -442.672380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.672380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.480149 (E_RNA) where: Base-Base interactions energy: -306.659 where: short stacking energy: -141.220 Base-Backbone interact. energy: 0.505 local terms energy: -139.326258 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -42.290 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: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -438.978775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.978775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.513660 (E_RNA) where: Base-Base interactions energy: -305.376 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.327 local terms energy: -133.810226 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -429.714685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.714685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.426646 (E_RNA) where: Base-Base interactions energy: -296.915 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.706 local terms energy: -132.805201 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -369.110825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.110825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.015647 (E_RNA) where: Base-Base interactions energy: -255.984 where: short stacking energy: -117.865 Base-Backbone interact. energy: -0.248 local terms energy: -114.783414 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 1.905 (S_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: 273 Temperature: 1.250000 Total energy: -371.289368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.289368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.948464 (E_RNA) where: Base-Base interactions energy: -240.274 where: short stacking energy: -109.677 Base-Backbone interact. energy: -1.467 local terms energy: -130.207719 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -382.035923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.035923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.303739 (E_RNA) where: Base-Base interactions energy: -264.626 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.572 local terms energy: -117.105599 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -29.119 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -346.097208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.097208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.404951 (E_RNA) where: Base-Base interactions energy: -229.859 where: short stacking energy: -104.421 Base-Backbone interact. energy: -0.205 local terms energy: -116.340767 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -478.434153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.434153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.661571 (E_RNA) where: Base-Base interactions energy: -326.233 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.197 local terms energy: -152.231329 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -42.511 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: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -465.441916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.441916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.712376 (E_RNA) where: Base-Base interactions energy: -311.377 where: short stacking energy: -145.982 Base-Backbone interact. energy: -0.588 local terms energy: -153.747542 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -450.234276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.234276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.345077 (E_RNA) where: Base-Base interactions energy: -317.311 where: short stacking energy: -139.601 Base-Backbone interact. energy: -0.896 local terms energy: -132.138365 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -444.670525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.670525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.234211 (E_RNA) where: Base-Base interactions energy: -309.378 where: short stacking energy: -139.965 Base-Backbone interact. energy: -0.532 local terms energy: -135.324141 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -44.678 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: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -433.429153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.429153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.647025 (E_RNA) where: Base-Base interactions energy: -299.905 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.063 local terms energy: -133.678213 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -42.737 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: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -419.614866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.614866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.739625 (E_RNA) where: Base-Base interactions energy: -281.882 where: short stacking energy: -129.495 Base-Backbone interact. energy: 0.078 local terms energy: -137.935048 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -40.579 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: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -378.166483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.166483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.714285 (E_RNA) where: Base-Base interactions energy: -253.789 where: short stacking energy: -114.235 Base-Backbone interact. energy: -0.251 local terms energy: -124.674598 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -367.736855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.736855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.092522 (E_RNA) where: Base-Base interactions energy: -251.203 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.545 local terms energy: -116.344155 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -354.257898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.257898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.576720 (E_RNA) where: Base-Base interactions energy: -243.225 where: short stacking energy: -101.590 Base-Backbone interact. energy: -0.704 local terms energy: -110.648284 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -27.975 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: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -340.451931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.451931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.803435 (E_RNA) where: Base-Base interactions energy: -229.165 where: short stacking energy: -109.681 Base-Backbone interact. energy: -0.334 local terms energy: -111.305017 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -470.633858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.633858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.784966 (E_RNA) where: Base-Base interactions energy: -324.418 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.112 local terms energy: -146.254923 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -42.131 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -455.795693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.795693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.715392 (E_RNA) where: Base-Base interactions energy: -306.844 where: short stacking energy: -138.712 Base-Backbone interact. energy: -0.084 local terms energy: -150.788114 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -454.537941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.537941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.726090 (E_RNA) where: Base-Base interactions energy: -312.977 where: short stacking energy: -141.656 Base-Backbone interact. energy: -0.660 local terms energy: -141.088848 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -439.407582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.407582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.739961 (E_RNA) where: Base-Base interactions energy: -305.135 where: short stacking energy: -135.513 Base-Backbone interact. energy: -0.090 local terms energy: -134.514992 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -440.791550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.791550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.890799 (E_RNA) where: Base-Base interactions energy: -294.555 where: short stacking energy: -146.275 Base-Backbone interact. energy: -0.145 local terms energy: -146.190019 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -41.381 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -380.836365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.836365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.125118 (E_RNA) where: Base-Base interactions energy: -257.053 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.842 local terms energy: -123.230759 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -26.412 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -401.932218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.932218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.942704 (E_RNA) where: Base-Base interactions energy: -277.140 where: short stacking energy: -124.772 Base-Backbone interact. energy: -0.422 local terms energy: -126.380191 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -352.848985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.848985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.862036 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -110.258 Base-Backbone interact. energy: -0.202 local terms energy: -120.837103 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -364.973226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.973226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.113465 (E_RNA) where: Base-Base interactions energy: -238.680 where: short stacking energy: -109.556 Base-Backbone interact. energy: -0.085 local terms energy: -126.348649 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -334.115187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.115187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.367873 (E_RNA) where: Base-Base interactions energy: -217.793 where: short stacking energy: -90.821 Base-Backbone interact. energy: -0.963 local terms energy: -115.612144 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -26.607 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: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -469.757512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.757512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.994458 (E_RNA) where: Base-Base interactions energy: -322.092 where: short stacking energy: -142.018 Base-Backbone interact. energy: -0.356 local terms energy: -147.545796 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -457.191530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.191530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.532379 (E_RNA) where: Base-Base interactions energy: -307.493 where: short stacking energy: -131.551 Base-Backbone interact. energy: -0.042 local terms energy: -151.997286 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -453.540012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.540012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.941944 (E_RNA) where: Base-Base interactions energy: -304.250 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.010 local terms energy: -149.681630 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -45.927 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: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -445.074103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.074103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.404533 (E_RNA) where: Base-Base interactions energy: -309.725 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.044 local terms energy: -136.634739 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -438.306576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.306576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.357483 (E_RNA) where: Base-Base interactions energy: -299.709 where: short stacking energy: -131.803 Base-Backbone interact. energy: -0.002 local terms energy: -138.646979 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -43.792 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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -391.156139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.156139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.935433 (E_RNA) where: Base-Base interactions energy: -269.984 where: short stacking energy: -115.467 Base-Backbone interact. energy: -0.020 local terms energy: -121.931345 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -417.804676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.804676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.602869 (E_RNA) where: Base-Base interactions energy: -283.358 where: short stacking energy: -117.038 Base-Backbone interact. energy: -0.154 local terms energy: -136.090289 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -383.940591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.940591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.979983 (E_RNA) where: Base-Base interactions energy: -268.422 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.393 local terms energy: -115.165723 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -30.976 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: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -375.449438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.449438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.711273 (E_RNA) where: Base-Base interactions energy: -256.321 where: short stacking energy: -121.154 Base-Backbone interact. energy: -0.794 local terms energy: -118.595608 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -342.827247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.827247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.647137 (E_RNA) where: Base-Base interactions energy: -237.283 where: short stacking energy: -118.783 Base-Backbone interact. energy: -0.377 local terms energy: -105.986602 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -476.205014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.205014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.407865 (E_RNA) where: Base-Base interactions energy: -328.542 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.155 local terms energy: -147.710691 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -41.838 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: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -455.827735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.827735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.038587 (E_RNA) where: Base-Base interactions energy: -311.774 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.077 local terms energy: -144.188358 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -46.317 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: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -442.697314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.697314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.705201 (E_RNA) where: Base-Base interactions energy: -297.534 where: short stacking energy: -139.184 Base-Backbone interact. energy: -0.164 local terms energy: -146.007552 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -453.052797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.380728 (E_RNA) where: Base-Base interactions energy: -305.389 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.004 local terms energy: -147.987701 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -46.164 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: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -431.382175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.382175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.605069 (E_RNA) where: Base-Base interactions energy: -290.490 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.196 local terms energy: -141.919350 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -425.569958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.569958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.614769 (E_RNA) where: Base-Base interactions energy: -295.285 where: short stacking energy: -141.892 Base-Backbone interact. energy: 1.108 local terms energy: -131.437713 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -43.161 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: 277 Temperature: 1.200000 Total energy: -410.646265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.646265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.955346 (E_RNA) where: Base-Base interactions energy: -284.097 where: short stacking energy: -127.995 Base-Backbone interact. energy: -0.777 local terms energy: -127.081340 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -414.836862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.836862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.046488 (E_RNA) where: Base-Base interactions energy: -292.172 where: short stacking energy: -130.222 Base-Backbone interact. energy: -0.062 local terms energy: -122.812111 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -34.332 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -365.411425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.411425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.177572 (E_RNA) where: Base-Base interactions energy: -238.927 where: short stacking energy: -105.246 Base-Backbone interact. energy: -0.100 local terms energy: -128.150844 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -367.919716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.919716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.014367 (E_RNA) where: Base-Base interactions energy: -257.956 where: short stacking energy: -105.264 Base-Backbone interact. energy: -0.232 local terms energy: -112.826191 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -32.293 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: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -467.457975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.457975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.527161 (E_RNA) where: Base-Base interactions energy: -318.817 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.102 local terms energy: -148.608169 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -41.278 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: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -462.383466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.383466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.643644 (E_RNA) where: Base-Base interactions energy: -315.793 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.293 local terms energy: -148.557920 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 2.260 (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: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -462.702651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.702651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.764643 (E_RNA) where: Base-Base interactions energy: -309.444 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.007 local terms energy: -153.314565 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -44.288 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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -443.356892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.356892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.938046 (E_RNA) where: Base-Base interactions energy: -313.060 where: short stacking energy: -124.239 Base-Backbone interact. energy: -0.395 local terms energy: -131.482662 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -430.809451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.809451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.329542 (E_RNA) where: Base-Base interactions energy: -286.739 where: short stacking energy: -136.095 Base-Backbone interact. energy: 0.268 local terms energy: -144.858471 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -427.427015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.427015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.160487 (E_RNA) where: Base-Base interactions energy: -287.767 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.231 local terms energy: -140.162463 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -425.941424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.941424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.277349 (E_RNA) where: Base-Base interactions energy: -300.815 where: short stacking energy: -119.799 Base-Backbone interact. energy: 1.757 local terms energy: -129.219320 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -394.976237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.976237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.146041 (E_RNA) where: Base-Base interactions energy: -269.812 where: short stacking energy: -116.414 Base-Backbone interact. energy: -0.099 local terms energy: -126.234975 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -383.138342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.138342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.518474 (E_RNA) where: Base-Base interactions energy: -261.035 where: short stacking energy: -125.566 Base-Backbone interact. energy: -0.103 local terms energy: -124.379817 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -37.769 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -354.539802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.539802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.993740 (E_RNA) where: Base-Base interactions energy: -231.138 where: short stacking energy: -110.519 Base-Backbone interact. energy: -0.223 local terms energy: -123.632533 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -36.504 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: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -472.395359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.395359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.419833 (E_RNA) where: Base-Base interactions energy: -325.350 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.571 local terms energy: -146.498803 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -459.852755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.852755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.624052 (E_RNA) where: Base-Base interactions energy: -311.826 where: short stacking energy: -140.126 Base-Backbone interact. energy: -0.052 local terms energy: -149.745748 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -42.298 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: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -451.908883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.908883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.221152 (E_RNA) where: Base-Base interactions energy: -308.386 where: short stacking energy: -141.227 Base-Backbone interact. energy: -0.001 local terms energy: -143.833532 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -43.967 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: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -456.579237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.579237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.100472 (E_RNA) where: Base-Base interactions energy: -312.574 where: short stacking energy: -142.602 Base-Backbone interact. energy: -0.003 local terms energy: -145.523532 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. 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: -432.942342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.942342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.856657 (E_RNA) where: Base-Base interactions energy: -305.904 where: short stacking energy: -116.819 Base-Backbone interact. energy: 0.047 local terms energy: -128.999890 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -432.003084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.003084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.589619 (E_RNA) where: Base-Base interactions energy: -293.724 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.004 local terms energy: -138.861058 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -411.104115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.104115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.303132 (E_RNA) where: Base-Base interactions energy: -272.895 where: short stacking energy: -120.283 Base-Backbone interact. energy: -0.327 local terms energy: -138.081197 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -40.282 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: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -422.925679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.925679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.124664 (E_RNA) where: Base-Base interactions energy: -289.353 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.307 local terms energy: -133.465357 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -45.320 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: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -359.518885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.518885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.683322 (E_RNA) where: Base-Base interactions energy: -248.799 where: short stacking energy: -111.529 Base-Backbone interact. energy: -0.652 local terms energy: -110.231897 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -31.154 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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -355.027672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.027672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.056871 (E_RNA) where: Base-Base interactions energy: -231.729 where: short stacking energy: -110.297 Base-Backbone interact. energy: 0.294 local terms energy: -124.622326 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -471.626419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.626419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.547149 (E_RNA) where: Base-Base interactions energy: -318.644 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.564 local terms energy: -154.338864 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -42.562 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: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -460.737262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.737262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.047956 (E_RNA) where: Base-Base interactions energy: -312.110 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.067 local terms energy: -148.870892 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -450.173031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.173031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.558990 (E_RNA) where: Base-Base interactions energy: -315.850 where: short stacking energy: -144.966 Base-Backbone interact. energy: -0.352 local terms energy: -136.356512 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -443.912813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.912813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.000283 (E_RNA) where: Base-Base interactions energy: -302.501 where: short stacking energy: -136.707 Base-Backbone interact. energy: -0.026 local terms energy: -141.472705 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -41.362 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: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -428.199696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.199696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.480449 (E_RNA) where: Base-Base interactions energy: -293.001 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.042 local terms energy: -135.436896 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -42.430 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -425.561972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.561972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.723162 (E_RNA) where: Base-Base interactions energy: -286.778 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.238 local terms energy: -138.706420 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -414.300701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.300701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.412776 (E_RNA) where: Base-Base interactions energy: -290.396 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.014 local terms energy: -124.003184 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -396.572202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.572202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.295082 (E_RNA) where: Base-Base interactions energy: -269.062 where: short stacking energy: -123.909 Base-Backbone interact. energy: 0.056 local terms energy: -128.289595 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -36.841 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -392.624258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.624258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.853363 (E_RNA) where: Base-Base interactions energy: -269.806 where: short stacking energy: -133.073 Base-Backbone interact. energy: -0.319 local terms energy: -122.728137 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -43.956 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -346.136567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.136567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.689143 (E_RNA) where: Base-Base interactions energy: -229.632 where: short stacking energy: -95.594 Base-Backbone interact. energy: -1.078 local terms energy: -117.979177 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -29.114 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -468.035918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.035918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.270479 (E_RNA) where: Base-Base interactions energy: -312.117 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.241 local terms energy: -156.912605 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -469.452903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.452903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.153304 (E_RNA) where: Base-Base interactions energy: -316.757 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.479 local terms energy: -152.916769 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -454.560057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.560057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.973555 (E_RNA) where: Base-Base interactions energy: -313.719 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.063 local terms energy: -141.191908 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -45.543 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -445.870683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.870683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.012887 (E_RNA) where: Base-Base interactions energy: -303.771 where: short stacking energy: -140.066 Base-Backbone interact. energy: -0.007 local terms energy: -142.234300 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -38.439 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: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -420.011911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.011911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.451183 (E_RNA) where: Base-Base interactions energy: -287.350 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.070 local terms energy: -133.030916 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -430.253861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.253861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.491565 (E_RNA) where: Base-Base interactions energy: -296.891 where: short stacking energy: -133.031 Base-Backbone interact. energy: -0.039 local terms energy: -133.561716 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -39.061 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: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -411.445995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.445995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.338412 (E_RNA) where: Base-Base interactions energy: -280.345 where: short stacking energy: -134.764 Base-Backbone interact. energy: -0.076 local terms energy: -131.917482 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -398.602597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.602597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.531816 (E_RNA) where: Base-Base interactions energy: -269.149 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.261 local terms energy: -131.121840 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -362.827660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.827660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.193075 (E_RNA) where: Base-Base interactions energy: -245.191 where: short stacking energy: -120.266 Base-Backbone interact. energy: -0.983 local terms energy: -117.018886 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -345.893264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.893264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.348308 (E_RNA) where: Base-Base interactions energy: -232.892 where: short stacking energy: -102.645 Base-Backbone interact. energy: -0.170 local terms energy: -114.285638 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -475.992799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.992799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.969577 (E_RNA) where: Base-Base interactions energy: -324.934 where: short stacking energy: -148.111 Base-Backbone interact. energy: -0.397 local terms energy: -151.638202 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -465.765562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.765562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.233674 (E_RNA) where: Base-Base interactions energy: -313.975 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.255 local terms energy: -152.003059 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -41.776 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: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -440.389646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.389646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.564020 (E_RNA) where: Base-Base interactions energy: -301.797 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.188 local terms energy: -140.579435 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -418.978516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.978516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.028839 (E_RNA) where: Base-Base interactions energy: -282.959 where: short stacking energy: -140.592 Base-Backbone interact. energy: -0.189 local terms energy: -135.880880 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -42.726 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -431.159050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.159050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.612474 (E_RNA) where: Base-Base interactions energy: -301.356 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.001 local terms energy: -130.255413 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -43.566 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -382.754969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.754969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.852433 (E_RNA) where: Base-Base interactions energy: -258.646 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.309 local terms energy: -125.897348 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 2.097 (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: 282 Temperature: 1.200000 Total energy: -420.521714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.521714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.889606 (E_RNA) where: Base-Base interactions energy: -286.090 where: short stacking energy: -130.118 Base-Backbone interact. energy: -0.167 local terms energy: -134.632386 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -376.161139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.161139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.900734 (E_RNA) where: Base-Base interactions energy: -253.160 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.097 local terms energy: -123.643246 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -352.943976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.943976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.239277 (E_RNA) where: Base-Base interactions energy: -232.591 where: short stacking energy: -108.466 Base-Backbone interact. energy: -0.290 local terms energy: -120.359010 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -362.356928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.356928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.712432 (E_RNA) where: Base-Base interactions energy: -236.764 where: short stacking energy: -116.527 Base-Backbone interact. energy: -0.185 local terms energy: -125.763766 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -477.020086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.020086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.319958 (E_RNA) where: Base-Base interactions energy: -320.370 where: short stacking energy: -142.000 Base-Backbone interact. energy: -0.139 local terms energy: -157.810794 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -456.559286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.559286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.128719 (E_RNA) where: Base-Base interactions energy: -316.264 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.450 local terms energy: -140.414134 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -39.852 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: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -453.889162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.889162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.051893 (E_RNA) where: Base-Base interactions energy: -311.965 where: short stacking energy: -142.286 Base-Backbone interact. energy: -0.144 local terms energy: -141.942530 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -40.504 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: 283 Temperature: 1.050000 Total energy: -425.508896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.508896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.909855 (E_RNA) where: Base-Base interactions energy: -285.052 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.325 local terms energy: -140.533054 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -389.980207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.980207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.070855 (E_RNA) where: Base-Base interactions energy: -266.803 where: short stacking energy: -130.807 Base-Backbone interact. energy: -0.056 local terms energy: -125.211951 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 2.091 (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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -409.074751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.074751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.571761 (E_RNA) where: Base-Base interactions energy: -281.453 where: short stacking energy: -137.878 Base-Backbone interact. energy: -0.232 local terms energy: -128.887191 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -424.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.565429 (E_RNA) where: Base-Base interactions energy: -289.728 where: short stacking energy: -132.165 Base-Backbone interact. energy: -0.593 local terms energy: -136.244371 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -371.190223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.190223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.477318 (E_RNA) where: Base-Base interactions energy: -246.696 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.056 local terms energy: -126.724944 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -33.853 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -364.813214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.813214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.905352 (E_RNA) where: Base-Base interactions energy: -256.212 where: short stacking energy: -126.831 Base-Backbone interact. energy: 0.171 local terms energy: -108.864494 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -350.810365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.810365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.574483 (E_RNA) where: Base-Base interactions energy: -232.486 where: short stacking energy: -105.675 Base-Backbone interact. energy: 0.133 local terms energy: -119.221675 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -467.954342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.954342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.965124 (E_RNA) where: Base-Base interactions energy: -326.178 where: short stacking energy: -143.988 Base-Backbone interact. energy: 0.066 local terms energy: -141.852955 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -40.737 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: 284 Temperature: 0.950000 Total energy: -461.715831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.715831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.802382 (E_RNA) where: Base-Base interactions energy: -316.383 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.945 local terms energy: -145.474681 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -456.028005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.028005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.351361 (E_RNA) where: Base-Base interactions energy: -301.681 where: short stacking energy: -148.849 Base-Backbone interact. energy: 0.888 local terms energy: -155.558862 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -44.979 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -437.562865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.562865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.739737 (E_RNA) where: Base-Base interactions energy: -297.310 where: short stacking energy: -134.795 Base-Backbone interact. energy: -0.191 local terms energy: -140.238942 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -39.476 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: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -400.735736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.735736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.310896 (E_RNA) where: Base-Base interactions energy: -254.732 where: short stacking energy: -118.906 Base-Backbone interact. energy: -0.117 local terms energy: -147.462451 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -36.946 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: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -389.119720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.119720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.418147 (E_RNA) where: Base-Base interactions energy: -275.260 where: short stacking energy: -110.220 Base-Backbone interact. energy: 0.566 local terms energy: -115.724072 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -411.173214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.173214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.706660 (E_RNA) where: Base-Base interactions energy: -273.900 where: short stacking energy: -116.382 Base-Backbone interact. energy: -0.825 local terms energy: -136.982000 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -38.017 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: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -365.695241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.695241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.858968 (E_RNA) where: Base-Base interactions energy: -252.488 where: short stacking energy: -117.810 Base-Backbone interact. energy: 0.186 local terms energy: -113.556565 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -35.116 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: 284 Temperature: 1.300000 Total energy: -376.959671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.959671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.727531 (E_RNA) where: Base-Base interactions energy: -255.502 where: short stacking energy: -107.356 Base-Backbone interact. energy: -0.080 local terms energy: -122.146229 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -345.971337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.971337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.224853 (E_RNA) where: Base-Base interactions energy: -218.675 where: short stacking energy: -99.165 Base-Backbone interact. energy: -0.127 local terms energy: -127.423227 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -466.280038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.385475 (E_RNA) where: Base-Base interactions energy: -311.578 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.004 local terms energy: -154.803116 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -44.603 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -463.409427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.409427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.503715 (E_RNA) where: Base-Base interactions energy: -319.643 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.019 local terms energy: -143.841111 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -42.713 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -440.271095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.271095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.773895 (E_RNA) where: Base-Base interactions energy: -291.415 where: short stacking energy: -139.178 Base-Backbone interact. energy: 0.883 local terms energy: -150.242031 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -428.635508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.635508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.980721 (E_RNA) where: Base-Base interactions energy: -291.700 where: short stacking energy: -133.889 Base-Backbone interact. energy: -0.223 local terms energy: -137.058237 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -400.136706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.136706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.263460 (E_RNA) where: Base-Base interactions energy: -276.508 where: short stacking energy: -126.526 Base-Backbone interact. energy: -0.343 local terms energy: -123.412023 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -33.895 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: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -421.748458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.748458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.280724 (E_RNA) where: Base-Base interactions energy: -300.584 where: short stacking energy: -125.922 Base-Backbone interact. energy: 0.308 local terms energy: -122.004975 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -34.341 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -413.766596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.766596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.226064 (E_RNA) where: Base-Base interactions energy: -282.843 where: short stacking energy: -122.888 Base-Backbone interact. energy: 0.394 local terms energy: -131.777551 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -366.900394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.900394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.429045 (E_RNA) where: Base-Base interactions energy: -246.799 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.172 local terms energy: -121.457671 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -32.107 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -358.203991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.203991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.515943 (E_RNA) where: Base-Base interactions energy: -242.618 where: short stacking energy: -103.797 Base-Backbone interact. energy: 0.268 local terms energy: -116.166151 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -34.580 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: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -352.821467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.821467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.005913 (E_RNA) where: Base-Base interactions energy: -235.140 where: short stacking energy: -112.044 Base-Backbone interact. energy: -1.162 local terms energy: -116.704663 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -30.183 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: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -471.652924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.652924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.890873 (E_RNA) where: Base-Base interactions energy: -315.915 where: short stacking energy: -144.921 Base-Backbone interact. energy: -0.037 local terms energy: -155.939200 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -44.810 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -461.033698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.033698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.539031 (E_RNA) where: Base-Base interactions energy: -301.815 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.025 local terms energy: -159.698632 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -457.342151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.342151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.454314 (E_RNA) where: Base-Base interactions energy: -307.139 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.127 local terms energy: -151.188369 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 1.112 (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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -433.902263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.902263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.588430 (E_RNA) where: Base-Base interactions energy: -302.730 where: short stacking energy: -130.707 Base-Backbone interact. energy: -0.313 local terms energy: -131.544950 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -445.498078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.498078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.591520 (E_RNA) where: Base-Base interactions energy: -302.842 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.515 local terms energy: -142.235067 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -416.263817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.263817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.582011 (E_RNA) where: Base-Base interactions energy: -285.025 where: short stacking energy: -124.389 Base-Backbone interact. energy: -0.290 local terms energy: -133.267800 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -429.892924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.892924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.088795 (E_RNA) where: Base-Base interactions energy: -290.669 where: short stacking energy: -122.202 Base-Backbone interact. energy: 0.431 local terms energy: -139.850783 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -364.730088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.730088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.421172 (E_RNA) where: Base-Base interactions energy: -252.091 where: short stacking energy: -109.616 Base-Backbone interact. energy: -1.362 local terms energy: -113.968618 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -28.214 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: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -352.029128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.029128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.207686 (E_RNA) where: Base-Base interactions energy: -250.786 where: short stacking energy: -103.309 Base-Backbone interact. energy: -0.848 local terms energy: -100.573429 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -32.862 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -345.297414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.297414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.376875 (E_RNA) where: Base-Base interactions energy: -227.724 where: short stacking energy: -105.058 Base-Backbone interact. energy: -0.377 local terms energy: -117.276066 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -29.385 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -475.107769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.107769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.180824 (E_RNA) where: Base-Base interactions energy: -321.127 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.212 local terms energy: -153.841657 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -46.377 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: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -455.213892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.213892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.106643 (E_RNA) where: Base-Base interactions energy: -309.616 where: short stacking energy: -138.443 Base-Backbone interact. energy: -0.144 local terms energy: -147.346759 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -40.527 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: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -447.574732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.574732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.819010 (E_RNA) where: Base-Base interactions energy: -303.511 where: short stacking energy: -148.603 Base-Backbone interact. energy: 1.876 local terms energy: -146.184594 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -447.220804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.220804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.566296 (E_RNA) where: Base-Base interactions energy: -307.188 where: short stacking energy: -137.849 Base-Backbone interact. energy: -0.010 local terms energy: -141.368519 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 1.345 (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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -427.458414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.458414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.481160 (E_RNA) where: Base-Base interactions energy: -301.096 where: short stacking energy: -123.674 Base-Backbone interact. energy: -0.350 local terms energy: -126.035081 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -36.668 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -428.539378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.539378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.812529 (E_RNA) where: Base-Base interactions energy: -301.470 where: short stacking energy: -132.225 Base-Backbone interact. energy: -0.368 local terms energy: -126.975024 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -40.308 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -414.897310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.897310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.876035 (E_RNA) where: Base-Base interactions energy: -273.394 where: short stacking energy: -145.044 Base-Backbone interact. energy: -0.642 local terms energy: -142.840575 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -370.492112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.492112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.167690 (E_RNA) where: Base-Base interactions energy: -252.911 where: short stacking energy: -118.409 Base-Backbone interact. energy: -0.061 local terms energy: -118.195970 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -326.801528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.801528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.864563 (E_RNA) where: Base-Base interactions energy: -219.069 where: short stacking energy: -103.079 Base-Backbone interact. energy: -0.210 local terms energy: -107.585328 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -354.496532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.496532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.225789 (E_RNA) where: Base-Base interactions energy: -235.279 where: short stacking energy: -93.732 Base-Backbone interact. energy: -0.485 local terms energy: -119.461389 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -459.985642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.985642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.240737 (E_RNA) where: Base-Base interactions energy: -312.450 where: short stacking energy: -144.293 Base-Backbone interact. energy: -0.221 local terms energy: -147.570059 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -45.106 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: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -462.370009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.370009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.472535 (E_RNA) where: Base-Base interactions energy: -318.309 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.152 local terms energy: -145.011710 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -449.390600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.390600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.530851 (E_RNA) where: Base-Base interactions energy: -305.326 where: short stacking energy: -138.293 Base-Backbone interact. energy: -0.591 local terms energy: -143.613745 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -44.599 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: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -449.170176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.170176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.652596 (E_RNA) where: Base-Base interactions energy: -306.407 where: short stacking energy: -134.714 Base-Backbone interact. energy: -0.950 local terms energy: -143.296486 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -433.706970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.706970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.514309 (E_RNA) where: Base-Base interactions energy: -283.223 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.787 local terms energy: -150.504369 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -428.307603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.307603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.284932 (E_RNA) where: Base-Base interactions energy: -283.006 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.700 local terms energy: -145.579337 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -426.167449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.167449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.503372 (E_RNA) where: Base-Base interactions energy: -291.305 where: short stacking energy: -140.207 Base-Backbone interact. energy: 0.467 local terms energy: -136.665696 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -371.227467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.227467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.545391 (E_RNA) where: Base-Base interactions energy: -247.277 where: short stacking energy: -121.017 Base-Backbone interact. energy: -0.092 local terms energy: -125.175544 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -369.163748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.163748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.790403 (E_RNA) where: Base-Base interactions energy: -252.093 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.527 local terms energy: -117.170595 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -320.326751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.326751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.582178 (E_RNA) where: Base-Base interactions energy: -215.447 where: short stacking energy: -93.140 Base-Backbone interact. energy: -0.311 local terms energy: -104.824172 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -467.436350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.436350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.583591 (E_RNA) where: Base-Base interactions energy: -317.982 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.031 local terms energy: -149.570474 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -45.226 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -458.481113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.481113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.734743 (E_RNA) where: Base-Base interactions energy: -310.092 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.244 local terms energy: -149.398396 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -451.466615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.466615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.744786 (E_RNA) where: Base-Base interactions energy: -301.853 where: short stacking energy: -139.140 Base-Backbone interact. energy: -0.397 local terms energy: -150.494887 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 1.278 (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: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -440.455398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.455398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.532838 (E_RNA) where: Base-Base interactions energy: -298.989 where: short stacking energy: -141.999 Base-Backbone interact. energy: 0.245 local terms energy: -141.788741 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -41.260 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -428.357172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.357172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.079049 (E_RNA) where: Base-Base interactions energy: -295.452 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.287 local terms energy: -134.339444 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -426.216234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.216234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.747798 (E_RNA) where: Base-Base interactions energy: -286.926 where: short stacking energy: -135.742 Base-Backbone interact. energy: -0.060 local terms energy: -139.761846 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -42.597 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: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -417.242248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.242248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.459650 (E_RNA) where: Base-Base interactions energy: -282.190 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.001 local terms energy: -135.268748 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -399.082223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.082223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.578558 (E_RNA) where: Base-Base interactions energy: -269.110 where: short stacking energy: -122.604 Base-Backbone interact. energy: -0.092 local terms energy: -130.376695 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -30.987 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -361.619795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.619795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.943588 (E_RNA) where: Base-Base interactions energy: -246.840 where: short stacking energy: -106.402 Base-Backbone interact. energy: -0.256 local terms energy: -114.848217 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -30.451 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -344.278690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.278690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.319649 (E_RNA) where: Base-Base interactions energy: -238.275 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.204 local terms energy: -107.841178 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -461.882291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.882291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.969746 (E_RNA) where: Base-Base interactions energy: -315.813 where: short stacking energy: -148.172 Base-Backbone interact. energy: -0.577 local terms energy: -145.580337 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -459.507658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.507658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.718785 (E_RNA) where: Base-Base interactions energy: -304.834 where: short stacking energy: -138.682 Base-Backbone interact. energy: -0.286 local terms energy: -155.599334 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -445.820085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.820085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.007531 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.635 local terms energy: -135.878558 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -450.021477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.021477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.093240 (E_RNA) where: Base-Base interactions energy: -316.629 where: short stacking energy: -134.108 Base-Backbone interact. energy: -0.434 local terms energy: -133.030355 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -39.670 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: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -433.218842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.218842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.714440 (E_RNA) where: Base-Base interactions energy: -296.694 where: short stacking energy: -119.285 Base-Backbone interact. energy: -0.732 local terms energy: -136.288690 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -419.871078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.871078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.146223 (E_RNA) where: Base-Base interactions energy: -292.491 where: short stacking energy: -130.993 Base-Backbone interact. energy: -0.275 local terms energy: -127.380620 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -412.038344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.038344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.225548 (E_RNA) where: Base-Base interactions energy: -285.145 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.488 local terms energy: -126.592119 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -39.453 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: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -366.634452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.634452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.381178 (E_RNA) where: Base-Base interactions energy: -246.472 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.859 local terms energy: -120.049661 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -28.894 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -372.145433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.145433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.368722 (E_RNA) where: Base-Base interactions energy: -266.927 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.185 local terms energy: -105.256988 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -30.756 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: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -358.364514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.364514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.692301 (E_RNA) where: Base-Base interactions energy: -247.459 where: short stacking energy: -109.263 Base-Backbone interact. energy: -0.091 local terms energy: -111.142215 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -469.545235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.545235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.670491 (E_RNA) where: Base-Base interactions energy: -319.989 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.051 local terms energy: -149.630402 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -450.526963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.526963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.604968 (E_RNA) where: Base-Base interactions energy: -311.758 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.628 local terms energy: -138.219043 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -446.232646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.232646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.775657 (E_RNA) where: Base-Base interactions energy: -304.599 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.016 local terms energy: -143.160839 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -41.201 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: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -454.867457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.867457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.924273 (E_RNA) where: Base-Base interactions energy: -310.878 where: short stacking energy: -141.021 Base-Backbone interact. energy: -0.427 local terms energy: -143.619301 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -41.962 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -435.157459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.157459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.666989 (E_RNA) where: Base-Base interactions energy: -287.671 where: short stacking energy: -115.665 Base-Backbone interact. energy: -0.151 local terms energy: -147.845066 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -423.723978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.723978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.972544 (E_RNA) where: Base-Base interactions energy: -294.005 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.004 local terms energy: -129.962696 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -41.959 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: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -414.984008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.984008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.488877 (E_RNA) where: Base-Base interactions energy: -289.370 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.004 local terms energy: -126.114530 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -400.132300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.132300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.646635 (E_RNA) where: Base-Base interactions energy: -288.270 where: short stacking energy: -117.363 Base-Backbone interact. energy: -1.060 local terms energy: -111.315942 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -363.932400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.932400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.764936 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -127.643 Base-Backbone interact. energy: 2.213 local terms energy: -108.760273 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -356.081707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.081707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.152533 (E_RNA) where: Base-Base interactions energy: -250.070 where: short stacking energy: -124.755 Base-Backbone interact. energy: -0.064 local terms energy: -107.018273 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -477.233453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.233453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.533894 (E_RNA) where: Base-Base interactions energy: -314.829 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.240 local terms energy: -162.464392 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -459.718780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.718780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.839500 (E_RNA) where: Base-Base interactions energy: -317.445 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.124 local terms energy: -142.270549 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -470.553077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.553077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.644875 (E_RNA) where: Base-Base interactions energy: -328.958 where: short stacking energy: -139.813 Base-Backbone interact. energy: -1.059 local terms energy: -140.627675 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -40.218 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -456.416256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.416256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.237349 (E_RNA) where: Base-Base interactions energy: -324.372 where: short stacking energy: -136.810 Base-Backbone interact. energy: -0.018 local terms energy: -132.847588 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -41.830 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -425.240424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.240424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.756268 (E_RNA) where: Base-Base interactions energy: -297.305 where: short stacking energy: -126.667 Base-Backbone interact. energy: -0.254 local terms energy: -128.197421 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -39.404 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -428.114783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.114783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.911622 (E_RNA) where: Base-Base interactions energy: -294.527 where: short stacking energy: -128.035 Base-Backbone interact. energy: 0.682 local terms energy: -136.065751 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -403.808521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.808521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.918628 (E_RNA) where: Base-Base interactions energy: -272.987 where: short stacking energy: -123.137 Base-Backbone interact. energy: -0.108 local terms energy: -130.823874 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -385.926953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.926953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.377094 (E_RNA) where: Base-Base interactions energy: -253.455 where: short stacking energy: -113.542 Base-Backbone interact. energy: -0.309 local terms energy: -132.613236 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -31.034 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -362.802671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.802671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.474195 (E_RNA) where: Base-Base interactions energy: -248.489 where: short stacking energy: -105.710 Base-Backbone interact. energy: -1.380 local terms energy: -114.604848 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -27.956 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: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -343.659977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.659977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.209554 (E_RNA) where: Base-Base interactions energy: -234.360 where: short stacking energy: -105.886 Base-Backbone interact. energy: -0.302 local terms energy: -109.547439 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -469.576699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.576699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.749432 (E_RNA) where: Base-Base interactions energy: -312.051 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.157 local terms energy: -157.541197 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -466.557049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.557049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.736317 (E_RNA) where: Base-Base interactions energy: -322.265 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.372 local terms energy: -144.099539 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -465.055923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.055923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.482159 (E_RNA) where: Base-Base interactions energy: -323.943 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.025 local terms energy: -141.513887 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -39.796 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: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -459.361056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.361056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.707463 (E_RNA) where: Base-Base interactions energy: -312.715 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.002 local terms energy: -146.990528 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -46.080 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: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -439.567344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.567344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.249319 (E_RNA) where: Base-Base interactions energy: -303.370 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.358 local terms energy: -136.521647 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -427.964276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.964276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.449064 (E_RNA) where: Base-Base interactions energy: -292.004 where: short stacking energy: -133.139 Base-Backbone interact. energy: 1.891 local terms energy: -140.335937 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -387.366572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.366572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.069292 (E_RNA) where: Base-Base interactions energy: -270.068 where: short stacking energy: -111.143 Base-Backbone interact. energy: -0.008 local terms energy: -118.993506 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -364.175055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.175055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.940480 (E_RNA) where: Base-Base interactions energy: -229.543 where: short stacking energy: -102.254 Base-Backbone interact. energy: -0.034 local terms energy: -135.363549 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.765 (S_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: 293 Temperature: 1.300000 Total energy: -352.957600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.957600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.133280 (E_RNA) where: Base-Base interactions energy: -239.190 where: short stacking energy: -107.357 Base-Backbone interact. energy: 1.559 local terms energy: -115.502715 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -30.820 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: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -341.575291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.575291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.978615 (E_RNA) where: Base-Base interactions energy: -234.695 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.225 local terms energy: -107.058826 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -462.749662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.749662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.909878 (E_RNA) where: Base-Base interactions energy: -316.547 where: short stacking energy: -151.046 Base-Backbone interact. energy: -0.046 local terms energy: -148.317574 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -446.591875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.591875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.849932 (E_RNA) where: Base-Base interactions energy: -305.790 where: short stacking energy: -138.893 Base-Backbone interact. energy: -0.789 local terms energy: -140.270547 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -39.679 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -455.580946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.580946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.768523 (E_RNA) where: Base-Base interactions energy: -310.660 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.940 local terms energy: -144.168788 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -461.281819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.281819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.632244 (E_RNA) where: Base-Base interactions energy: -317.798 where: short stacking energy: -135.727 Base-Backbone interact. energy: -0.073 local terms energy: -143.760898 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -444.141693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.141693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.369618 (E_RNA) where: Base-Base interactions energy: -308.320 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.025 local terms energy: -136.024868 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -422.035636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.035636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.480268 (E_RNA) where: Base-Base interactions energy: -284.106 where: short stacking energy: -127.835 Base-Backbone interact. energy: -0.390 local terms energy: -139.984043 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -388.185998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.185998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.450793 (E_RNA) where: Base-Base interactions energy: -261.502 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.339 local terms energy: -126.610029 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -39.503 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: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -373.276368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.276368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.117858 (E_RNA) where: Base-Base interactions energy: -241.207 where: short stacking energy: -125.595 Base-Backbone interact. energy: -0.086 local terms energy: -135.824378 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -39.418 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -386.968070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.968070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.288210 (E_RNA) where: Base-Base interactions energy: -264.476 where: short stacking energy: -103.563 Base-Backbone interact. energy: 0.587 local terms energy: -123.399309 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -338.020782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.020782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.489467 (E_RNA) where: Base-Base interactions energy: -222.510 where: short stacking energy: -104.072 Base-Backbone interact. energy: -0.303 local terms energy: -115.676437 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -28.283 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: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -467.335497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.335497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.639475 (E_RNA) where: Base-Base interactions energy: -313.147 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.204 local terms energy: -154.288620 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -45.896 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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -461.341262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.341262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.005730 (E_RNA) where: Base-Base interactions energy: -320.203 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.029 local terms energy: -142.773337 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -439.136471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.136471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.435675 (E_RNA) where: Base-Base interactions energy: -301.127 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.005 local terms energy: -138.303695 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -40.053 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -440.061055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.061055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.221851 (E_RNA) where: Base-Base interactions energy: -308.350 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.173 local terms energy: -131.699205 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -40.559 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: 295 Temperature: 1.100000 Total energy: -442.565812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.565812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.705778 (E_RNA) where: Base-Base interactions energy: -300.066 where: short stacking energy: -130.477 Base-Backbone interact. energy: -0.119 local terms energy: -142.520719 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -40.463 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -408.959275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.959275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.323631 (E_RNA) where: Base-Base interactions energy: -281.404 where: short stacking energy: -117.337 Base-Backbone interact. energy: -0.059 local terms energy: -128.861162 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 1.364 (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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -389.263798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.263798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.348640 (E_RNA) where: Base-Base interactions energy: -264.730 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.700 local terms energy: -123.919115 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -36.608 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: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -369.769884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.769884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.091135 (E_RNA) where: Base-Base interactions energy: -247.104 where: short stacking energy: -102.802 Base-Backbone interact. energy: -0.603 local terms energy: -122.384661 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -31.990 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -355.328137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.328137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.719847 (E_RNA) where: Base-Base interactions energy: -248.083 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.987 local terms energy: -106.649766 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -31.443 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: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -340.065486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.065486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.126887 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -104.801 Base-Backbone interact. energy: -0.278 local terms energy: -114.618711 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -468.796831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.796831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.973271 (E_RNA) where: Base-Base interactions energy: -315.498 where: short stacking energy: -146.017 Base-Backbone interact. energy: -0.121 local terms energy: -153.353879 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -470.742695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.742695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.099572 (E_RNA) where: Base-Base interactions energy: -327.748 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.430 local terms energy: -143.921216 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -430.766311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.766311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.932212 (E_RNA) where: Base-Base interactions energy: -289.942 where: short stacking energy: -135.056 Base-Backbone interact. energy: -0.611 local terms energy: -140.378774 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -40.694 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -431.009346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.009346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.156262 (E_RNA) where: Base-Base interactions energy: -290.783 where: short stacking energy: -125.437 Base-Backbone interact. energy: -0.254 local terms energy: -140.119390 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -451.781198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.781198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.045152 (E_RNA) where: Base-Base interactions energy: -311.725 where: short stacking energy: -127.468 Base-Backbone interact. energy: -0.095 local terms energy: -140.225136 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -430.386402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.386402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.364762 (E_RNA) where: Base-Base interactions energy: -287.498 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.019 local terms energy: -144.847404 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -44.745 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: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -406.451422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.451422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.614953 (E_RNA) where: Base-Base interactions energy: -285.106 where: short stacking energy: -127.242 Base-Backbone interact. energy: -0.075 local terms energy: -121.433767 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -370.302132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.302132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.541745 (E_RNA) where: Base-Base interactions energy: -257.317 where: short stacking energy: -121.235 Base-Backbone interact. energy: -0.110 local terms energy: -114.115314 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 1.240 (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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -369.739524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.739524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.779825 (E_RNA) where: Base-Base interactions energy: -262.285 where: short stacking energy: -124.398 Base-Backbone interact. energy: -0.493 local terms energy: -109.001859 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -343.658107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.658107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.802225 (E_RNA) where: Base-Base interactions energy: -225.516 where: short stacking energy: -100.516 Base-Backbone interact. energy: -0.270 local terms energy: -118.016330 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -451.149874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.149874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.496602 (E_RNA) where: Base-Base interactions energy: -299.193 where: short stacking energy: -141.972 Base-Backbone interact. energy: -0.101 local terms energy: -152.202315 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -46.937 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -443.682186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.682186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.028503 (E_RNA) where: Base-Base interactions energy: -293.393 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.306 local terms energy: -151.330067 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -453.640286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.640286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.631393 (E_RNA) where: Base-Base interactions energy: -305.633 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.659 local terms energy: -149.339151 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -454.700919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.700919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.780774 (E_RNA) where: Base-Base interactions energy: -313.536 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.239 local terms energy: -141.005462 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -438.556005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.556005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.758680 (E_RNA) where: Base-Base interactions energy: -299.253 where: short stacking energy: -132.797 Base-Backbone interact. energy: -0.259 local terms energy: -139.246919 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -43.443 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: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -427.646916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.646916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.867615 (E_RNA) where: Base-Base interactions energy: -291.694 where: short stacking energy: -123.355 Base-Backbone interact. energy: -0.594 local terms energy: -135.579258 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -402.525091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.525091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.265545 (E_RNA) where: Base-Base interactions energy: -278.650 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.464 local terms energy: -124.150888 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -402.945140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.945140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.438870 (E_RNA) where: Base-Base interactions energy: -275.984 where: short stacking energy: -124.440 Base-Backbone interact. energy: -1.341 local terms energy: -126.113787 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -38.256 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -374.360528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.360528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.374534 (E_RNA) where: Base-Base interactions energy: -262.386 where: short stacking energy: -112.404 Base-Backbone interact. energy: 0.098 local terms energy: -114.086401 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 2.014 (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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -355.117945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.117945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.967007 (E_RNA) where: Base-Base interactions energy: -238.076 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.807 local terms energy: -119.083343 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -37.125 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: 298 Temperature: 0.900000 Total energy: -469.016531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.016531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.346838 (E_RNA) where: Base-Base interactions energy: -312.189 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.493 local terms energy: -156.665567 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -447.313170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.313170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.543634 (E_RNA) where: Base-Base interactions energy: -300.631 where: short stacking energy: -143.888 Base-Backbone interact. energy: -0.909 local terms energy: -146.003946 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -467.029785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.029785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.423080 (E_RNA) where: Base-Base interactions energy: -328.770 where: short stacking energy: -139.370 Base-Backbone interact. energy: -0.076 local terms energy: -138.576629 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -444.037197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.037197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.922209 (E_RNA) where: Base-Base interactions energy: -319.893 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.050 local terms energy: -125.979486 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -43.669 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -452.854992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.854992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.082766 (E_RNA) where: Base-Base interactions energy: -308.462 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.004 local terms energy: -144.617198 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -414.188608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.188608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.260279 (E_RNA) where: Base-Base interactions energy: -282.335 where: short stacking energy: -126.742 Base-Backbone interact. energy: -0.299 local terms energy: -131.626211 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -427.252479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.252479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.645488 (E_RNA) where: Base-Base interactions energy: -292.264 where: short stacking energy: -130.264 Base-Backbone interact. energy: 1.586 local terms energy: -137.967101 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -413.666054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.666054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.145427 (E_RNA) where: Base-Base interactions energy: -281.411 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.308 local terms energy: -132.426419 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -371.220774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.220774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.766616 (E_RNA) where: Base-Base interactions energy: -263.255 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.642 local terms energy: -107.868871 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -346.639484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.639484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.130017 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -119.114 Base-Backbone interact. energy: -0.234 local terms energy: -116.637754 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -471.879325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.879325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.952867 (E_RNA) where: Base-Base interactions energy: -311.704 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.007 local terms energy: -160.241788 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -470.074499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.074499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.636147 (E_RNA) where: Base-Base interactions energy: -322.994 where: short stacking energy: -139.605 Base-Backbone interact. energy: -0.367 local terms energy: -147.275357 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -37.318 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: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -450.221429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.221429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.369360 (E_RNA) where: Base-Base interactions energy: -306.679 where: short stacking energy: -145.124 Base-Backbone interact. energy: 0.552 local terms energy: -144.242530 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -449.799085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.799085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.814043 (E_RNA) where: Base-Base interactions energy: -309.152 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.023 local terms energy: -140.639792 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -46.700 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: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -433.809043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.809043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.101458 (E_RNA) where: Base-Base interactions energy: -294.083 where: short stacking energy: -144.368 Base-Backbone interact. energy: 0.400 local terms energy: -140.418382 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -43.606 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -417.140793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.140793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.797168 (E_RNA) where: Base-Base interactions energy: -302.047 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.313 local terms energy: -117.436860 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -400.151720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.151720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.412973 (E_RNA) where: Base-Base interactions energy: -275.118 where: short stacking energy: -122.701 Base-Backbone interact. energy: -0.590 local terms energy: -124.704603 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -33.452 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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -381.766413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.766413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.966060 (E_RNA) where: Base-Base interactions energy: -254.904 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.317 local terms energy: -126.745210 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -31.689 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: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -388.890890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.890890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.221035 (E_RNA) where: Base-Base interactions energy: -260.951 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.324 local terms energy: -127.945902 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -350.046138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.046138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.315669 (E_RNA) where: Base-Base interactions energy: -232.802 where: short stacking energy: -106.586 Base-Backbone interact. energy: -0.092 local terms energy: -118.422094 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -466.383891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.383891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.673650 (E_RNA) where: Base-Base interactions energy: -307.013 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.004 local terms energy: -159.656471 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -477.526117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.526117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.732040 (E_RNA) where: Base-Base interactions energy: -330.489 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.095 local terms energy: -147.147641 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -41.564 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: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -448.785421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.785421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.235139 (E_RNA) where: Base-Base interactions energy: -301.554 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.908 local terms energy: -146.773271 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -42.386 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: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -443.311013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.311013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.495112 (E_RNA) where: Base-Base interactions energy: -301.359 where: short stacking energy: -140.721 Base-Backbone interact. energy: -0.023 local terms energy: -142.113225 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -436.435869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.435869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.533757 (E_RNA) where: Base-Base interactions energy: -292.311 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.598 local terms energy: -143.624443 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -45.169 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: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -446.001217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.001217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.099275 (E_RNA) where: Base-Base interactions energy: -309.010 where: short stacking energy: -135.688 Base-Backbone interact. energy: -0.464 local terms energy: -136.625143 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -383.686633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.686633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.554206 (E_RNA) where: Base-Base interactions energy: -257.693 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.947 local terms energy: -125.914043 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -376.486866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.486866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.544135 (E_RNA) where: Base-Base interactions energy: -258.949 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.516 local terms energy: -119.078851 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -363.178291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.178291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.545795 (E_RNA) where: Base-Base interactions energy: -242.604 where: short stacking energy: -101.001 Base-Backbone interact. energy: -0.085 local terms energy: -121.856779 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -32.364 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -358.790667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.790667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.117768 (E_RNA) where: Base-Base interactions energy: -253.026 where: short stacking energy: -128.787 Base-Backbone interact. energy: 1.085 local terms energy: -107.177191 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -35.266 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: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -467.617931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.617931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.037640 (E_RNA) where: Base-Base interactions energy: -316.107 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.964 local terms energy: -150.966584 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -44.817 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: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -459.020258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.020258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.048118 (E_RNA) where: Base-Base interactions energy: -306.886 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.047 local terms energy: -152.114917 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -458.172849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.172849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.311802 (E_RNA) where: Base-Base interactions energy: -323.009 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.122 local terms energy: -135.180909 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -40.321 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: 301 Temperature: 1.050000 Total energy: -448.616601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.616601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.864437 (E_RNA) where: Base-Base interactions energy: -300.450 where: short stacking energy: -141.887 Base-Backbone interact. energy: 0.865 local terms energy: -149.280080 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -43.110 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -427.298240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.298240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.498035 (E_RNA) where: Base-Base interactions energy: -295.769 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.306 local terms energy: -131.423029 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -38.963 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: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -436.168361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.168361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.489748 (E_RNA) where: Base-Base interactions energy: -303.471 where: short stacking energy: -122.999 Base-Backbone interact. energy: -0.534 local terms energy: -132.484988 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -386.472855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.472855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.809076 (E_RNA) where: Base-Base interactions energy: -255.115 where: short stacking energy: -111.704 Base-Backbone interact. energy: 0.492 local terms energy: -134.185997 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -395.697772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.618076 (E_RNA) where: Base-Base interactions energy: -287.348 where: short stacking energy: -118.909 Base-Backbone interact. energy: -1.078 local terms energy: -108.191507 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -348.059098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.059098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.951033 (E_RNA) where: Base-Base interactions energy: -226.616 where: short stacking energy: -104.524 Base-Backbone interact. energy: -1.700 local terms energy: -120.634680 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -327.914724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.914724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.230927 (E_RNA) where: Base-Base interactions energy: -211.131 where: short stacking energy: -92.454 Base-Backbone interact. energy: -1.760 local terms energy: -117.340058 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -25.180 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: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -467.345048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.345048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.482451 (E_RNA) where: Base-Base interactions energy: -315.840 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.987 local terms energy: -150.656151 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -42.788 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -465.488092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.488092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.723869 (E_RNA) where: Base-Base interactions energy: -312.600 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.284 local terms energy: -152.839413 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -456.498203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.498203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.748651 (E_RNA) where: Base-Base interactions energy: -310.440 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.104 local terms energy: -147.204273 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -449.361486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.361486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.151926 (E_RNA) where: Base-Base interactions energy: -311.599 where: short stacking energy: -132.216 Base-Backbone interact. energy: -0.416 local terms energy: -139.136810 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -451.829059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.829059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.210234 (E_RNA) where: Base-Base interactions energy: -305.418 where: short stacking energy: -143.453 Base-Backbone interact. energy: 1.115 local terms energy: -147.907715 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -44.081 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -418.671342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.671342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.839445 (E_RNA) where: Base-Base interactions energy: -292.941 where: short stacking energy: -121.826 Base-Backbone interact. energy: -0.518 local terms energy: -125.380633 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -386.672673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.672673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.020329 (E_RNA) where: Base-Base interactions energy: -267.770 where: short stacking energy: -118.466 Base-Backbone interact. energy: 0.168 local terms energy: -119.418513 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -32.100 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -408.891014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.891014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.152877 (E_RNA) where: Base-Base interactions energy: -279.658 where: short stacking energy: -126.356 Base-Backbone interact. energy: -0.011 local terms energy: -129.484214 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -357.776896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.776896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.124245 (E_RNA) where: Base-Base interactions energy: -242.638 where: short stacking energy: -112.102 Base-Backbone interact. energy: -0.075 local terms energy: -117.410732 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -343.841168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.841168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.814866 (E_RNA) where: Base-Base interactions energy: -243.651 where: short stacking energy: -108.656 Base-Backbone interact. energy: -0.609 local terms energy: -101.555503 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -466.990527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.990527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.695191 (E_RNA) where: Base-Base interactions energy: -308.697 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.614 local terms energy: -158.384713 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -47.613 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: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -449.753480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.753480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.982117 (E_RNA) where: Base-Base interactions energy: -302.439 where: short stacking energy: -144.303 Base-Backbone interact. energy: -0.428 local terms energy: -147.115341 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -44.879 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: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -449.615923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.615923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.873145 (E_RNA) where: Base-Base interactions energy: -299.517 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.015 local terms energy: -150.341365 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -46.881 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -452.909333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.909333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.960933 (E_RNA) where: Base-Base interactions energy: -314.329 where: short stacking energy: -147.119 Base-Backbone interact. energy: -0.016 local terms energy: -138.615622 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -435.830866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.830866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.697993 (E_RNA) where: Base-Base interactions energy: -298.353 where: short stacking energy: -130.517 Base-Backbone interact. energy: 0.024 local terms energy: -138.368316 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.867 (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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -418.886615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.886615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.984851 (E_RNA) where: Base-Base interactions energy: -284.319 where: short stacking energy: -124.689 Base-Backbone interact. energy: 3.126 local terms energy: -137.792165 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -385.996562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.996562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.249572 (E_RNA) where: Base-Base interactions energy: -258.711 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.167 local terms energy: -127.371761 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -35.528 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: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -393.424326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.424326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.883401 (E_RNA) where: Base-Base interactions energy: -276.461 where: short stacking energy: -116.232 Base-Backbone interact. energy: -0.962 local terms energy: -116.460434 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -34.232 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -378.029769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.029769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.076542 (E_RNA) where: Base-Base interactions energy: -270.691 where: short stacking energy: -124.985 Base-Backbone interact. energy: 1.044 local terms energy: -108.429321 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -371.968014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.968014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.033829 (E_RNA) where: Base-Base interactions energy: -248.506 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.024 local terms energy: -123.504011 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -467.268604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.268604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.390316 (E_RNA) where: Base-Base interactions energy: -316.353 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.084 local terms energy: -150.953182 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -43.233 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: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -449.426757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.426757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.589981 (E_RNA) where: Base-Base interactions energy: -306.072 where: short stacking energy: -148.300 Base-Backbone interact. energy: -0.003 local terms energy: -143.514904 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -448.666338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.666338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.768656 (E_RNA) where: Base-Base interactions energy: -314.975 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.939 local terms energy: -132.854291 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -40.922 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -434.457871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.457871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.654682 (E_RNA) where: Base-Base interactions energy: -296.869 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.071 local terms energy: -137.715529 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -40.805 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: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -420.840267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.840267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.063166 (E_RNA) where: Base-Base interactions energy: -285.968 where: short stacking energy: -127.035 Base-Backbone interact. energy: -0.263 local terms energy: -134.832511 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -394.611568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.611568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.784765 (E_RNA) where: Base-Base interactions energy: -255.963 where: short stacking energy: -107.840 Base-Backbone interact. energy: -0.095 local terms energy: -138.726796 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -377.140440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.140440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.365830 (E_RNA) where: Base-Base interactions energy: -244.253 where: short stacking energy: -119.291 Base-Backbone interact. energy: -0.088 local terms energy: -133.025359 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -356.508838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.508838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.741325 (E_RNA) where: Base-Base interactions energy: -244.655 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.900 local terms energy: -111.186647 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -357.063834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.063834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.559190 (E_RNA) where: Base-Base interactions energy: -236.396 where: short stacking energy: -109.926 Base-Backbone interact. energy: -0.103 local terms energy: -121.060106 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -31.127 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: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -355.384327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.384327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.572972 (E_RNA) where: Base-Base interactions energy: -228.474 where: short stacking energy: -116.832 Base-Backbone interact. energy: 0.207 local terms energy: -127.305944 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -35.901 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: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -474.684234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.684234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.990375 (E_RNA) where: Base-Base interactions energy: -322.795 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.212 local terms energy: -151.982639 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -45.332 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: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -465.001196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.001196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.209657 (E_RNA) where: Base-Base interactions energy: -303.354 where: short stacking energy: -151.424 Base-Backbone interact. energy: -1.011 local terms energy: -160.844637 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -45.757 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -445.524475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.524475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.622416 (E_RNA) where: Base-Base interactions energy: -298.812 where: short stacking energy: -144.689 Base-Backbone interact. energy: -0.281 local terms energy: -146.529289 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -44.643 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: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -457.332097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.332097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.512428 (E_RNA) where: Base-Base interactions energy: -320.257 where: short stacking energy: -133.702 Base-Backbone interact. energy: -0.091 local terms energy: -137.163764 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -39.652 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: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -430.700098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.700098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.817972 (E_RNA) where: Base-Base interactions energy: -292.492 where: short stacking energy: -122.574 Base-Backbone interact. energy: -0.405 local terms energy: -137.920740 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -37.416 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -393.539203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.539203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.752313 (E_RNA) where: Base-Base interactions energy: -280.086 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.735 local terms energy: -116.931204 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -390.462737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.462737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.463130 (E_RNA) where: Base-Base interactions energy: -262.134 where: short stacking energy: -121.723 Base-Backbone interact. energy: -0.062 local terms energy: -129.267174 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -373.209234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.209234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.505178 (E_RNA) where: Base-Base interactions energy: -250.378 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.187 local terms energy: -122.939339 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -343.814188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.814188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.000055 (E_RNA) where: Base-Base interactions energy: -232.680 where: short stacking energy: -109.536 Base-Backbone interact. energy: -0.350 local terms energy: -110.969751 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -345.039134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.039134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.903450 (E_RNA) where: Base-Base interactions energy: -235.718 where: short stacking energy: -111.675 Base-Backbone interact. energy: -0.443 local terms energy: -109.742452 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -475.910600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.910600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.082262 (E_RNA) where: Base-Base interactions energy: -318.683 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.004 local terms energy: -157.395686 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -470.570300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.570300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.673119 (E_RNA) where: Base-Base interactions energy: -321.052 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.038 local terms energy: -149.583562 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -45.552 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: 306 Temperature: 1.000000 Total energy: -468.705524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.705524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.901698 (E_RNA) where: Base-Base interactions energy: -321.596 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.128 local terms energy: -147.178131 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -40.542 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: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -434.737864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.737864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.012067 (E_RNA) where: Base-Base interactions energy: -293.126 where: short stacking energy: -130.332 Base-Backbone interact. energy: -0.250 local terms energy: -141.636169 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -405.985886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.985886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.384902 (E_RNA) where: Base-Base interactions energy: -288.257 where: short stacking energy: -132.642 Base-Backbone interact. energy: -0.354 local terms energy: -121.773066 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -416.313551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.313551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.265486 (E_RNA) where: Base-Base interactions energy: -276.865 where: short stacking energy: -119.042 Base-Backbone interact. energy: -0.512 local terms energy: -139.888804 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -412.927966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.927966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.995555 (E_RNA) where: Base-Base interactions energy: -287.415 where: short stacking energy: -126.468 Base-Backbone interact. energy: -0.062 local terms energy: -125.518900 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -35.200 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: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -374.569817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.569817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.199294 (E_RNA) where: Base-Base interactions energy: -247.103 where: short stacking energy: -114.163 Base-Backbone interact. energy: -0.321 local terms energy: -127.776231 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -340.144075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.144075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.086774 (E_RNA) where: Base-Base interactions energy: -229.082 where: short stacking energy: -104.424 Base-Backbone interact. energy: -0.900 local terms energy: -111.105234 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -341.902824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.902824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.022969 (E_RNA) where: Base-Base interactions energy: -225.178 where: short stacking energy: -103.223 Base-Backbone interact. energy: -0.063 local terms energy: -116.781945 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -477.015661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.015661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.096266 (E_RNA) where: Base-Base interactions energy: -321.047 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.291 local terms energy: -155.758318 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -468.069357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.069357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.527226 (E_RNA) where: Base-Base interactions energy: -328.108 where: short stacking energy: -142.595 Base-Backbone interact. energy: -0.201 local terms energy: -140.218729 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -454.219992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.219992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.327479 (E_RNA) where: Base-Base interactions energy: -305.843 where: short stacking energy: -147.193 Base-Backbone interact. energy: -0.672 local terms energy: -147.812514 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -445.175000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.175000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.602831 (E_RNA) where: Base-Base interactions energy: -302.129 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.732 local terms energy: -143.742240 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -43.288 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: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -415.496365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.496365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.734753 (E_RNA) where: Base-Base interactions energy: -286.041 where: short stacking energy: -122.206 Base-Backbone interact. energy: -0.375 local terms energy: -129.318768 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -39.373 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -418.709796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.709796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.942398 (E_RNA) where: Base-Base interactions energy: -288.543 where: short stacking energy: -130.590 Base-Backbone interact. energy: -0.560 local terms energy: -129.839209 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -40.093 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -370.737462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.737462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.468788 (E_RNA) where: Base-Base interactions energy: -258.301 where: short stacking energy: -114.041 Base-Backbone interact. energy: -0.028 local terms energy: -113.139967 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -355.094287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.094287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.115861 (E_RNA) where: Base-Base interactions energy: -253.557 where: short stacking energy: -110.079 Base-Backbone interact. energy: -0.846 local terms energy: -100.712641 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -366.151206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.151206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.219288 (E_RNA) where: Base-Base interactions energy: -247.856 where: short stacking energy: -117.704 Base-Backbone interact. energy: -0.256 local terms energy: -118.106969 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -31.777 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: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -343.408498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.408498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.891928 (E_RNA) where: Base-Base interactions energy: -231.189 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.257 local terms energy: -112.446504 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -31.265 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: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -479.629483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.629483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.762591 (E_RNA) where: Base-Base interactions energy: -320.675 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.251 local terms energy: -158.836413 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -458.770702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.770702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.824773 (E_RNA) where: Base-Base interactions energy: -314.814 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.014 local terms energy: -143.995902 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -449.399192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.399192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.826519 (E_RNA) where: Base-Base interactions energy: -302.128 where: short stacking energy: -133.472 Base-Backbone interact. energy: -0.124 local terms energy: -147.574211 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -43.880 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: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -432.644710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.644710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.724146 (E_RNA) where: Base-Base interactions energy: -289.777 where: short stacking energy: -132.282 Base-Backbone interact. energy: -1.403 local terms energy: -141.543275 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -43.057 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: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -446.191463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.191463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.726906 (E_RNA) where: Base-Base interactions energy: -303.083 where: short stacking energy: -134.360 Base-Backbone interact. energy: -0.884 local terms energy: -142.760160 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -431.938795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.938795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.027071 (E_RNA) where: Base-Base interactions energy: -290.208 where: short stacking energy: -137.482 Base-Backbone interact. energy: -0.737 local terms energy: -141.081159 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -373.061322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.061322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.218068 (E_RNA) where: Base-Base interactions energy: -259.714 where: short stacking energy: -128.376 Base-Backbone interact. energy: -0.237 local terms energy: -113.267960 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -365.753992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.753992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.000616 (E_RNA) where: Base-Base interactions energy: -249.646 where: short stacking energy: -112.951 Base-Backbone interact. energy: 0.930 local terms energy: -117.284034 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -33.829 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: 308 Temperature: 1.300000 Total energy: -354.815602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.815602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.117308 (E_RNA) where: Base-Base interactions energy: -235.321 where: short stacking energy: -106.750 Base-Backbone interact. energy: 1.390 local terms energy: -121.186585 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -351.408355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.408355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.610299 (E_RNA) where: Base-Base interactions energy: -231.349 where: short stacking energy: -107.331 Base-Backbone interact. energy: 0.499 local terms energy: -120.760914 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -479.394111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.394111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.459932 (E_RNA) where: Base-Base interactions energy: -336.654 where: short stacking energy: -146.468 Base-Backbone interact. energy: -0.393 local terms energy: -142.412808 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -41.964 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: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -470.446177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.446177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.910949 (E_RNA) where: Base-Base interactions energy: -315.961 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.324 local terms energy: -154.626418 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -452.591199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.591199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.709148 (E_RNA) where: Base-Base interactions energy: -301.852 where: short stacking energy: -143.527 Base-Backbone interact. energy: -0.381 local terms energy: -150.475908 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -452.471399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.471399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.282673 (E_RNA) where: Base-Base interactions energy: -312.393 where: short stacking energy: -147.853 Base-Backbone interact. energy: 1.405 local terms energy: -142.294829 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -442.167511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.167511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.452592 (E_RNA) where: Base-Base interactions energy: -295.713 where: short stacking energy: -130.372 Base-Backbone interact. energy: -0.764 local terms energy: -145.975559 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -39.799 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: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -400.081225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.081225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.404054 (E_RNA) where: Base-Base interactions energy: -270.905 where: short stacking energy: -124.419 Base-Backbone interact. energy: -0.523 local terms energy: -128.976436 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -34.934 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: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -412.174042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.174042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.235899 (E_RNA) where: Base-Base interactions energy: -291.412 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.089 local terms energy: -121.735197 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -375.185490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.185490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.213488 (E_RNA) where: Base-Base interactions energy: -256.819 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.503 local terms energy: -117.891966 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -365.535205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.535205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.013650 (E_RNA) where: Base-Base interactions energy: -252.858 where: short stacking energy: -125.813 Base-Backbone interact. energy: -0.061 local terms energy: -113.094435 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -348.008676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.008676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.233966 (E_RNA) where: Base-Base interactions energy: -235.227 where: short stacking energy: -111.478 Base-Backbone interact. energy: 0.392 local terms energy: -113.398816 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -28.459 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -477.951692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.951692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.017666 (E_RNA) where: Base-Base interactions energy: -329.410 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.095 local terms energy: -148.513297 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -39.357 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: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -458.434629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.434629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.490468 (E_RNA) where: Base-Base interactions energy: -316.302 where: short stacking energy: -145.825 Base-Backbone interact. energy: -0.187 local terms energy: -142.001429 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -42.289 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -454.772522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.772522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.298424 (E_RNA) where: Base-Base interactions energy: -303.216 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.410 local terms energy: -151.671832 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -447.082751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.082751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.066330 (E_RNA) where: Base-Base interactions energy: -309.323 where: short stacking energy: -141.294 Base-Backbone interact. energy: -0.001 local terms energy: -138.742097 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -428.866735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.866735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.671686 (E_RNA) where: Base-Base interactions energy: -296.470 where: short stacking energy: -135.306 Base-Backbone interact. energy: 1.285 local terms energy: -135.486895 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -392.461544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.461544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.619323 (E_RNA) where: Base-Base interactions energy: -261.354 where: short stacking energy: -123.992 Base-Backbone interact. energy: -0.078 local terms energy: -131.187613 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -39.885 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: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -379.195566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.195566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.319711 (E_RNA) where: Base-Base interactions energy: -246.188 where: short stacking energy: -114.205 Base-Backbone interact. energy: -0.083 local terms energy: -133.047948 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -33.202 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: 310 Temperature: 1.250000 Total energy: -403.545580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.545580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.754133 (E_RNA) where: Base-Base interactions energy: -275.517 where: short stacking energy: -121.293 Base-Backbone interact. energy: -0.575 local terms energy: -127.662606 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -347.325303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.325303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.492796 (E_RNA) where: Base-Base interactions energy: -243.838 where: short stacking energy: -114.720 Base-Backbone interact. energy: -0.402 local terms energy: -103.252880 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -30.725 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -342.301769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.301769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.716975 (E_RNA) where: Base-Base interactions energy: -234.527 where: short stacking energy: -113.229 Base-Backbone interact. energy: -0.258 local terms energy: -107.931668 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -486.583452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.583452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.624114 (E_RNA) where: Base-Base interactions energy: -329.733 where: short stacking energy: -143.924 Base-Backbone interact. energy: 3.331 local terms energy: -162.222250 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 2.041 (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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -469.951529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.951529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.144496 (E_RNA) where: Base-Base interactions energy: -316.824 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.016 local terms energy: -153.303866 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -46.209 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -448.077004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.077004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.184335 (E_RNA) where: Base-Base interactions energy: -313.132 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.159 local terms energy: -137.893085 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -442.308990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.308990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.990066 (E_RNA) where: Base-Base interactions energy: -315.498 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.169 local terms energy: -128.323108 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -409.693001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.693001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.956608 (E_RNA) where: Base-Base interactions energy: -277.440 where: short stacking energy: -128.279 Base-Backbone interact. energy: -0.281 local terms energy: -132.236179 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -376.932634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.932634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.414782 (E_RNA) where: Base-Base interactions energy: -252.001 where: short stacking energy: -125.918 Base-Backbone interact. energy: -0.004 local terms energy: -125.409421 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -34.507 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: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -397.133564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.133564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.306294 (E_RNA) where: Base-Base interactions energy: -268.478 where: short stacking energy: -133.091 Base-Backbone interact. energy: -0.001 local terms energy: -128.827346 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -374.886655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.886655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.331465 (E_RNA) where: Base-Base interactions energy: -261.172 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.110 local terms energy: -114.049988 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -33.228 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -350.296071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.296071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.716657 (E_RNA) where: Base-Base interactions energy: -222.442 where: short stacking energy: -105.824 Base-Backbone interact. energy: 0.058 local terms energy: -128.332739 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -30.021 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -337.821752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.821752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.167056 (E_RNA) where: Base-Base interactions energy: -231.776 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.664 local terms energy: -105.726916 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -471.772363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.772363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.202284 (E_RNA) where: Base-Base interactions energy: -312.633 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.308 local terms energy: -159.261259 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -472.837375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.837375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.056639 (E_RNA) where: Base-Base interactions energy: -328.467 where: short stacking energy: -142.160 Base-Backbone interact. energy: -0.174 local terms energy: -144.415538 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -434.338158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.338158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.489681 (E_RNA) where: Base-Base interactions energy: -305.778 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.634 local terms energy: -128.077692 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -441.529944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.529944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.145391 (E_RNA) where: Base-Base interactions energy: -297.999 where: short stacking energy: -137.812 Base-Backbone interact. energy: -0.951 local terms energy: -144.195704 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -420.326469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.326469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.675986 (E_RNA) where: Base-Base interactions energy: -290.741 where: short stacking energy: -139.959 Base-Backbone interact. energy: -1.088 local terms energy: -128.846894 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -392.721709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.721709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.120453 (E_RNA) where: Base-Base interactions energy: -264.971 where: short stacking energy: -144.604 Base-Backbone interact. energy: -0.032 local terms energy: -128.117379 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -40.306 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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -379.520805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.520805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.203059 (E_RNA) where: Base-Base interactions energy: -258.872 where: short stacking energy: -124.718 Base-Backbone interact. energy: -0.185 local terms energy: -122.145404 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -398.934043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.934043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.472262 (E_RNA) where: Base-Base interactions energy: -276.174 where: short stacking energy: -132.039 Base-Backbone interact. energy: -0.347 local terms energy: -122.951424 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.538 (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: 312 Temperature: 1.300000 Total energy: -361.000748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.000748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.393376 (E_RNA) where: Base-Base interactions energy: -241.303 where: short stacking energy: -124.680 Base-Backbone interact. energy: -0.220 local terms energy: -119.870155 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -350.717279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.717279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.450285 (E_RNA) where: Base-Base interactions energy: -233.686 where: short stacking energy: -112.871 Base-Backbone interact. energy: -0.882 local terms energy: -116.882229 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -469.544456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.544456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.806423 (E_RNA) where: Base-Base interactions energy: -319.440 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.240 local terms energy: -151.126454 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -466.012614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.012614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.028345 (E_RNA) where: Base-Base interactions energy: -319.340 where: short stacking energy: -139.093 Base-Backbone interact. energy: -0.867 local terms energy: -145.821263 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -450.801822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.801822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.132132 (E_RNA) where: Base-Base interactions energy: -306.979 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.335 local terms energy: -143.818583 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -436.198704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.198704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.215652 (E_RNA) where: Base-Base interactions energy: -299.139 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.061 local terms energy: -137.015165 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -397.234886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.234886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.410328 (E_RNA) where: Base-Base interactions energy: -260.167 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.010 local terms energy: -137.233341 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -35.137 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: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -388.815018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.815018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.368407 (E_RNA) where: Base-Base interactions energy: -265.619 where: short stacking energy: -125.486 Base-Backbone interact. energy: -0.134 local terms energy: -124.615069 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -38.528 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: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -389.247962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.247962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.532604 (E_RNA) where: Base-Base interactions energy: -262.022 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.222 local terms energy: -127.288716 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -375.468343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.468343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.871268 (E_RNA) where: Base-Base interactions energy: -250.539 where: short stacking energy: -114.831 Base-Backbone interact. energy: -0.623 local terms energy: -124.708601 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -31.348 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -375.837905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.837905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.270096 (E_RNA) where: Base-Base interactions energy: -254.474 where: short stacking energy: -125.911 Base-Backbone interact. energy: -0.467 local terms energy: -121.329780 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -347.906508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.906508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.903169 (E_RNA) where: Base-Base interactions energy: -228.126 where: short stacking energy: -102.744 Base-Backbone interact. energy: -0.032 local terms energy: -120.745618 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -474.932102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.932102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.218212 (E_RNA) where: Base-Base interactions energy: -323.491 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.127 local terms energy: -152.600245 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -477.233362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.233362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.368328 (E_RNA) where: Base-Base interactions energy: -321.824 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.368 local terms energy: -155.176264 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -451.198332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.198332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.427640 (E_RNA) where: Base-Base interactions energy: -307.069 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.001 local terms energy: -144.357314 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -451.941764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.941764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.011252 (E_RNA) where: Base-Base interactions energy: -310.964 where: short stacking energy: -144.336 Base-Backbone interact. energy: -0.893 local terms energy: -140.153691 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -390.521770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.521770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.344535 (E_RNA) where: Base-Base interactions energy: -267.978 where: short stacking energy: -112.737 Base-Backbone interact. energy: 0.581 local terms energy: -123.947502 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -421.644355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.644355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.696922 (E_RNA) where: Base-Base interactions energy: -285.405 where: short stacking energy: -132.959 Base-Backbone interact. energy: 1.431 local terms energy: -137.723078 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -41.666 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: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -386.453190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.453190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.670004 (E_RNA) where: Base-Base interactions energy: -256.896 where: short stacking energy: -127.238 Base-Backbone interact. energy: -0.040 local terms energy: -129.734001 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -381.476231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.476231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.948040 (E_RNA) where: Base-Base interactions energy: -276.140 where: short stacking energy: -115.804 Base-Backbone interact. energy: 0.183 local terms energy: -107.991122 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -362.348305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.348305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.685496 (E_RNA) where: Base-Base interactions energy: -231.910 where: short stacking energy: -103.112 Base-Backbone interact. energy: -0.192 local terms energy: -130.583535 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -354.970400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.970400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.969914 (E_RNA) where: Base-Base interactions energy: -244.797 where: short stacking energy: -96.662 Base-Backbone interact. energy: -0.934 local terms energy: -111.238734 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 2.000 (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: 315 Temperature: 0.900000 Total energy: -467.379054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.379054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.164222 (E_RNA) where: Base-Base interactions energy: -322.216 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.159 local terms energy: -146.789288 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 1.785 (S_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: 315 Temperature: 0.950000 Total energy: -470.401505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.401505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.525012 (E_RNA) where: Base-Base interactions energy: -326.313 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.454 local terms energy: -143.757489 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -454.332557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.332557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.390245 (E_RNA) where: Base-Base interactions energy: -319.351 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.155 local terms energy: -134.883847 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -446.285819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.285819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.943216 (E_RNA) where: Base-Base interactions energy: -301.592 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.001 local terms energy: -146.350949 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -414.638784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.638784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.884510 (E_RNA) where: Base-Base interactions energy: -287.787 where: short stacking energy: -126.176 Base-Backbone interact. energy: -1.856 local terms energy: -126.241064 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -413.160822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.160822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.669594 (E_RNA) where: Base-Base interactions energy: -278.816 where: short stacking energy: -133.986 Base-Backbone interact. energy: -0.422 local terms energy: -134.431924 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -375.317603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.317603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.489783 (E_RNA) where: Base-Base interactions energy: -255.895 where: short stacking energy: -112.014 Base-Backbone interact. energy: 0.746 local terms energy: -120.341169 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -371.692168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.692168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.945749 (E_RNA) where: Base-Base interactions energy: -247.650 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.593 local terms energy: -123.702936 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -34.271 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: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -370.557853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.557853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.659982 (E_RNA) where: Base-Base interactions energy: -262.166 where: short stacking energy: -110.528 Base-Backbone interact. energy: -0.350 local terms energy: -109.144177 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 1.102 (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: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -379.203248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.203248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.566811 (E_RNA) where: Base-Base interactions energy: -256.857 where: short stacking energy: -112.367 Base-Backbone interact. energy: 2.281 local terms energy: -124.991110 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -481.769249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.769249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.842217 (E_RNA) where: Base-Base interactions energy: -329.450 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.337 local terms energy: -152.055231 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -41.953 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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -471.307632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.307632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.601903 (E_RNA) where: Base-Base interactions energy: -316.820 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.592 local terms energy: -154.189505 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -46.008 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: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -458.571307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.571307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.600814 (E_RNA) where: Base-Base interactions energy: -323.834 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.523 local terms energy: -134.244588 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -442.995678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.995678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.098206 (E_RNA) where: Base-Base interactions energy: -303.756 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.306 local terms energy: -139.036760 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -444.266380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.266380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.279428 (E_RNA) where: Base-Base interactions energy: -309.714 where: short stacking energy: -131.352 Base-Backbone interact. energy: -0.247 local terms energy: -134.318593 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -441.249884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.249884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.813062 (E_RNA) where: Base-Base interactions energy: -311.978 where: short stacking energy: -138.595 Base-Backbone interact. energy: 0.288 local terms energy: -130.123080 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -38.315 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -392.484715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.484715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.668579 (E_RNA) where: Base-Base interactions energy: -256.663 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.134 local terms energy: -135.872160 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -35.916 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: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -369.992518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.992518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.291062 (E_RNA) where: Base-Base interactions energy: -243.768 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.086 local terms energy: -126.437309 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -355.768934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.768934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.254981 (E_RNA) where: Base-Base interactions energy: -228.063 where: short stacking energy: -111.890 Base-Backbone interact. energy: -0.608 local terms energy: -127.584179 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -357.391673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.391673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.630332 (E_RNA) where: Base-Base interactions energy: -243.890 where: short stacking energy: -103.673 Base-Backbone interact. energy: 0.281 local terms energy: -114.021485 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -482.825427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.825427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.010441 (E_RNA) where: Base-Base interactions energy: -332.382 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.281 local terms energy: -150.347794 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -40.314 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: 317 Temperature: 0.950000 Total energy: -458.135832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.135832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.378745 (E_RNA) where: Base-Base interactions energy: -317.718 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.314 local terms energy: -140.346573 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -44.119 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: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -450.364668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.364668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.795086 (E_RNA) where: Base-Base interactions energy: -307.574 where: short stacking energy: -150.176 Base-Backbone interact. energy: 0.137 local terms energy: -143.358898 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -436.745273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.745273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.303066 (E_RNA) where: Base-Base interactions energy: -299.026 where: short stacking energy: -128.044 Base-Backbone interact. energy: 5.278 local terms energy: -143.554273 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -424.533793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.533793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.895623 (E_RNA) where: Base-Base interactions energy: -297.933 where: short stacking energy: -133.938 Base-Backbone interact. energy: -0.279 local terms energy: -126.683887 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -424.178629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.178629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.526676 (E_RNA) where: Base-Base interactions energy: -285.662 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.054 local terms energy: -138.810453 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -39.467 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -395.034096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.034096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.403608 (E_RNA) where: Base-Base interactions energy: -257.147 where: short stacking energy: -125.864 Base-Backbone interact. energy: -0.496 local terms energy: -137.760349 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -36.220 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -380.773319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.773319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.827740 (E_RNA) where: Base-Base interactions energy: -258.627 where: short stacking energy: -114.661 Base-Backbone interact. energy: -0.168 local terms energy: -122.033127 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -360.696645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.696645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.948359 (E_RNA) where: Base-Base interactions energy: -239.586 where: short stacking energy: -102.666 Base-Backbone interact. energy: -0.259 local terms energy: -122.104104 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -353.769895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.769895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.404600 (E_RNA) where: Base-Base interactions energy: -240.582 where: short stacking energy: -114.954 Base-Backbone interact. energy: -0.528 local terms energy: -115.294666 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -32.440 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: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -475.638637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.638637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.722970 (E_RNA) where: Base-Base interactions energy: -325.474 where: short stacking energy: -144.591 Base-Backbone interact. energy: -0.616 local terms energy: -149.632842 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -464.949817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.949817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.498429 (E_RNA) where: Base-Base interactions energy: -312.991 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.587 local terms energy: -151.920012 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -451.929052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.929052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.005535 (E_RNA) where: Base-Base interactions energy: -308.278 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.375 local terms energy: -143.352794 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -442.777668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.777668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.963164 (E_RNA) where: Base-Base interactions energy: -302.089 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.256 local terms energy: -140.617676 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -425.844448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.844448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.985492 (E_RNA) where: Base-Base interactions energy: -280.777 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.612 local terms energy: -144.596190 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -382.037428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.037428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.203611 (E_RNA) where: Base-Base interactions energy: -260.400 where: short stacking energy: -113.624 Base-Backbone interact. energy: -0.302 local terms energy: -121.501597 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -422.860734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.860734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.996192 (E_RNA) where: Base-Base interactions energy: -289.966 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.636 local terms energy: -132.394393 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -372.881042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.881042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.344432 (E_RNA) where: Base-Base interactions energy: -248.430 where: short stacking energy: -111.497 Base-Backbone interact. energy: 1.667 local terms energy: -127.581270 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -370.614873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.614873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.826734 (E_RNA) where: Base-Base interactions energy: -246.572 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.297 local terms energy: -124.957972 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -337.202690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.202690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.241932 (E_RNA) where: Base-Base interactions energy: -227.471 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.221 local terms energy: -109.549458 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -480.757363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.757363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.707035 (E_RNA) where: Base-Base interactions energy: -327.812 where: short stacking energy: -131.624 Base-Backbone interact. energy: -0.101 local terms energy: -153.794432 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -474.335289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.335289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.448122 (E_RNA) where: Base-Base interactions energy: -313.357 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.217 local terms energy: -160.873487 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -448.415943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.415943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.626198 (E_RNA) where: Base-Base interactions energy: -308.065 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.528 local terms energy: -140.033102 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -39.332 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: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -448.233659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.233659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.459861 (E_RNA) where: Base-Base interactions energy: -302.438 where: short stacking energy: -142.814 Base-Backbone interact. energy: -0.029 local terms energy: -145.993453 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -46.111 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: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -428.271112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.271112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.687022 (E_RNA) where: Base-Base interactions energy: -286.939 where: short stacking energy: -141.521 Base-Backbone interact. energy: -0.074 local terms energy: -141.673718 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -42.804 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -419.718144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.718144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.931853 (E_RNA) where: Base-Base interactions energy: -293.401 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.654 local terms energy: -125.876825 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -39.360 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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -377.143679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.143679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.501851 (E_RNA) where: Base-Base interactions energy: -245.766 where: short stacking energy: -114.357 Base-Backbone interact. energy: -0.509 local terms energy: -131.227539 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -32.434 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: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -363.803675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.803675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.235445 (E_RNA) where: Base-Base interactions energy: -250.842 where: short stacking energy: -115.533 Base-Backbone interact. energy: -0.251 local terms energy: -113.142514 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -361.799490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.799490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.184805 (E_RNA) where: Base-Base interactions energy: -246.658 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.359 local terms energy: -115.168210 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -33.365 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: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -336.048918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.048918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.978868 (E_RNA) where: Base-Base interactions energy: -222.332 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.264 local terms energy: -114.382367 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -479.451926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.451926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.589425 (E_RNA) where: Base-Base interactions energy: -328.472 where: short stacking energy: -141.059 Base-Backbone interact. energy: -0.832 local terms energy: -150.284523 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -40.211 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: 320 Temperature: 0.950000 Total energy: -467.244011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.244011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.324331 (E_RNA) where: Base-Base interactions energy: -315.355 where: short stacking energy: -151.090 Base-Backbone interact. energy: -0.002 local terms energy: -151.967406 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -43.198 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: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -439.485268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.485268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.551079 (E_RNA) where: Base-Base interactions energy: -302.779 where: short stacking energy: -140.694 Base-Backbone interact. energy: 2.218 local terms energy: -138.989823 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -39.655 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: 320 Temperature: 1.050000 Total energy: -452.452076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.452076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.822807 (E_RNA) where: Base-Base interactions energy: -307.592 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.285 local terms energy: -144.945150 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -42.640 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: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -441.496613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.496613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.216536 (E_RNA) where: Base-Base interactions energy: -303.760 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.632 local terms energy: -138.825134 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -432.100514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.100514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.564688 (E_RNA) where: Base-Base interactions energy: -293.152 where: short stacking energy: -137.410 Base-Backbone interact. energy: -0.506 local terms energy: -138.906389 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -391.134594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.134594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.174997 (E_RNA) where: Base-Base interactions energy: -267.876 where: short stacking energy: -127.741 Base-Backbone interact. energy: -0.123 local terms energy: -123.176112 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -382.592074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.592074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.807017 (E_RNA) where: Base-Base interactions energy: -253.334 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.473 local terms energy: -128.999839 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -32.131 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: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -369.294971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.294971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.505831 (E_RNA) where: Base-Base interactions energy: -253.166 where: short stacking energy: -108.330 Base-Backbone interact. energy: -1.318 local terms energy: -115.021715 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -336.310150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.310150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.401430 (E_RNA) where: Base-Base interactions energy: -226.737 where: short stacking energy: -97.105 Base-Backbone interact. energy: -0.118 local terms energy: -109.547161 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -24.643 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: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -478.688806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.688806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.755652 (E_RNA) where: Base-Base interactions energy: -331.430 where: short stacking energy: -142.988 Base-Backbone interact. energy: 0.343 local terms energy: -147.668333 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -447.631725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.631725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.352750 (E_RNA) where: Base-Base interactions energy: -309.505 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.014 local terms energy: -138.832951 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -455.526404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.526404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.715000 (E_RNA) where: Base-Base interactions energy: -307.663 where: short stacking energy: -143.629 Base-Backbone interact. energy: -0.464 local terms energy: -147.588879 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -451.247707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.247707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.345585 (E_RNA) where: Base-Base interactions energy: -307.792 where: short stacking energy: -143.394 Base-Backbone interact. energy: -0.250 local terms energy: -143.303701 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -38.850 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: 321 Temperature: 1.100000 Total energy: -448.960947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.960947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.012179 (E_RNA) where: Base-Base interactions energy: -316.688 where: short stacking energy: -134.516 Base-Backbone interact. energy: -0.153 local terms energy: -132.171081 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -39.929 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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -393.317066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.317066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.563426 (E_RNA) where: Base-Base interactions energy: -263.957 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.125 local terms energy: -131.481659 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -37.219 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: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -403.086605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.086605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.546854 (E_RNA) where: Base-Base interactions energy: -278.600 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.794 local terms energy: -124.152850 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -368.429153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.429153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.443949 (E_RNA) where: Base-Base interactions energy: -249.246 where: short stacking energy: -100.999 Base-Backbone interact. energy: 0.468 local terms energy: -120.666411 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -353.157787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.157787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.474038 (E_RNA) where: Base-Base interactions energy: -228.132 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.133 local terms energy: -125.208513 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -32.506 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -364.196756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.196756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.605577 (E_RNA) where: Base-Base interactions energy: -245.363 where: short stacking energy: -108.919 Base-Backbone interact. energy: -0.066 local terms energy: -119.175999 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -31.935 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -481.491886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.491886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.684240 (E_RNA) where: Base-Base interactions energy: -328.357 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.091 local terms energy: -153.236153 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -40.479 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -452.448908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.448908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.602983 (E_RNA) where: Base-Base interactions energy: -296.432 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.010 local terms energy: -156.160574 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -43.856 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -456.499317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.499317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.762386 (E_RNA) where: Base-Base interactions energy: -305.806 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.008 local terms energy: -150.948238 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -47.052 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: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -435.770557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.770557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.107435 (E_RNA) where: Base-Base interactions energy: -298.882 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.481 local terms energy: -136.744678 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -39.835 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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -441.682685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.682685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.854208 (E_RNA) where: Base-Base interactions energy: -314.293 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.092 local terms energy: -127.469713 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -39.280 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: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -379.029301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.029301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.072656 (E_RNA) where: Base-Base interactions energy: -247.582 where: short stacking energy: -114.477 Base-Backbone interact. energy: -0.372 local terms energy: -131.118168 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -413.047595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.047595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.408298 (E_RNA) where: Base-Base interactions energy: -287.545 where: short stacking energy: -129.774 Base-Backbone interact. energy: -0.172 local terms energy: -126.691677 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -393.566883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.566883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.820211 (E_RNA) where: Base-Base interactions energy: -267.709 where: short stacking energy: -123.282 Base-Backbone interact. energy: -0.187 local terms energy: -125.923752 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -35.801 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -360.063216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.063216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.236159 (E_RNA) where: Base-Base interactions energy: -237.295 where: short stacking energy: -109.656 Base-Backbone interact. energy: -0.773 local terms energy: -123.167823 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -29.762 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -360.216261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.216261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.356991 (E_RNA) where: Base-Base interactions energy: -243.002 where: short stacking energy: -114.586 Base-Backbone interact. energy: -0.667 local terms energy: -116.687941 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -29.129 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: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -478.120838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.120838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.370541 (E_RNA) where: Base-Base interactions energy: -328.345 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.411 local terms energy: -149.614186 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -459.666809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.666809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.737853 (E_RNA) where: Base-Base interactions energy: -316.430 where: short stacking energy: -144.467 Base-Backbone interact. energy: 1.289 local terms energy: -144.596789 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -37.846 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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -455.755569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.755569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.021518 (E_RNA) where: Base-Base interactions energy: -303.511 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.006 local terms energy: -152.504982 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -43.749 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -444.784592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.784592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.403572 (E_RNA) where: Base-Base interactions energy: -311.963 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.813 local terms energy: -132.627713 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -441.719749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.719749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.735371 (E_RNA) where: Base-Base interactions energy: -301.725 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.128 local terms energy: -141.882760 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -46.517 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: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -425.645311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.645311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.723686 (E_RNA) where: Base-Base interactions energy: -288.771 where: short stacking energy: -122.387 Base-Backbone interact. energy: -0.031 local terms energy: -136.921268 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -41.944 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: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -368.151091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.151091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.508362 (E_RNA) where: Base-Base interactions energy: -238.521 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.740 local terms energy: -129.247496 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -30.797 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: 323 Temperature: 1.250000 Total energy: -377.953055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.953055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.989464 (E_RNA) where: Base-Base interactions energy: -258.389 where: short stacking energy: -130.235 Base-Backbone interact. energy: -0.244 local terms energy: -119.356921 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -383.082979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.082979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.618223 (E_RNA) where: Base-Base interactions energy: -269.576 where: short stacking energy: -114.596 Base-Backbone interact. energy: 1.043 local terms energy: -115.085227 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -328.524248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.524248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.505029 (E_RNA) where: Base-Base interactions energy: -228.467 where: short stacking energy: -106.445 Base-Backbone interact. energy: -0.080 local terms energy: -102.958309 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 2.981 (S_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: 324 Temperature: 0.900000 Total energy: -478.683112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.683112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.915966 (E_RNA) where: Base-Base interactions energy: -329.025 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.020 local terms energy: -149.871517 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -460.480764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.480764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.812201 (E_RNA) where: Base-Base interactions energy: -312.593 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.380 local terms energy: -147.839454 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -45.217 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: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -444.877456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.877456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.292943 (E_RNA) where: Base-Base interactions energy: -305.769 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.119 local terms energy: -139.404976 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -447.616108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.616108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.816322 (E_RNA) where: Base-Base interactions energy: -299.906 where: short stacking energy: -139.439 Base-Backbone interact. energy: -0.001 local terms energy: -147.908990 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -428.157733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.157733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.003422 (E_RNA) where: Base-Base interactions energy: -292.505 where: short stacking energy: -137.091 Base-Backbone interact. energy: -0.322 local terms energy: -136.176130 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -437.724215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.724215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.534139 (E_RNA) where: Base-Base interactions energy: -298.404 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.824 local terms energy: -139.305596 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -400.131012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.131012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.199346 (E_RNA) where: Base-Base interactions energy: -275.608 where: short stacking energy: -136.751 Base-Backbone interact. energy: -0.102 local terms energy: -124.488449 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -39.711 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: 324 Temperature: 1.250000 Total energy: -361.141117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.141117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.535071 (E_RNA) where: Base-Base interactions energy: -256.339 where: short stacking energy: -104.540 Base-Backbone interact. energy: -0.122 local terms energy: -105.073195 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -27.651 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -354.597140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.597140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.703762 (E_RNA) where: Base-Base interactions energy: -246.748 where: short stacking energy: -100.124 Base-Backbone interact. energy: -0.293 local terms energy: -109.662058 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -27.632 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -349.831251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.831251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.218528 (E_RNA) where: Base-Base interactions energy: -241.547 where: short stacking energy: -110.801 Base-Backbone interact. energy: -0.273 local terms energy: -111.397820 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -28.988 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: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -476.790177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.790177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.865830 (E_RNA) where: Base-Base interactions energy: -331.661 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.070 local terms energy: -145.134544 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -41.810 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: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -461.115299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.115299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.178468 (E_RNA) where: Base-Base interactions energy: -311.789 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.317 local terms energy: -149.071931 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -45.169 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: 325 Temperature: 1.000000 Total energy: -455.574293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.574293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.591150 (E_RNA) where: Base-Base interactions energy: -307.257 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.087 local terms energy: -148.248081 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -424.283451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.283451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.549397 (E_RNA) where: Base-Base interactions energy: -290.577 where: short stacking energy: -123.992 Base-Backbone interact. energy: -0.163 local terms energy: -135.808978 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -441.510233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.510233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.869340 (E_RNA) where: Base-Base interactions energy: -296.659 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.048 local terms energy: -145.162517 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.359 (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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -430.213842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.213842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.414027 (E_RNA) where: Base-Base interactions energy: -277.938 where: short stacking energy: -143.845 Base-Backbone interact. energy: -0.710 local terms energy: -151.766066 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -42.883 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -390.528929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.528929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.613261 (E_RNA) where: Base-Base interactions energy: -264.886 where: short stacking energy: -122.534 Base-Backbone interact. energy: -0.131 local terms energy: -125.596897 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -358.215149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.215149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.434344 (E_RNA) where: Base-Base interactions energy: -243.741 where: short stacking energy: -114.684 Base-Backbone interact. energy: 0.042 local terms energy: -114.736080 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -27.771 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: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -353.763442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.763442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.162295 (E_RNA) where: Base-Base interactions energy: -242.108 where: short stacking energy: -116.914 Base-Backbone interact. energy: -0.327 local terms energy: -111.727159 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -31.351 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: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -356.839227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.839227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.003438 (E_RNA) where: Base-Base interactions energy: -239.140 where: short stacking energy: -115.999 Base-Backbone interact. energy: 0.423 local terms energy: -118.286128 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -31.993 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: 326 Temperature: 0.900000 Total energy: -466.642091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.642091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.003599 (E_RNA) where: Base-Base interactions energy: -316.053 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.005 local terms energy: -150.945542 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -463.889573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.889573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.115308 (E_RNA) where: Base-Base interactions energy: -315.979 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.302 local terms energy: -147.833608 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -459.572341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.572341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.680929 (E_RNA) where: Base-Base interactions energy: -309.147 where: short stacking energy: -139.359 Base-Backbone interact. energy: 0.028 local terms energy: -150.561257 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -45.547 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: 326 Temperature: 1.050000 Total energy: -426.517254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.517254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.669705 (E_RNA) where: Base-Base interactions energy: -285.412 where: short stacking energy: -127.486 Base-Backbone interact. energy: -0.435 local terms energy: -140.822835 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -419.190596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.190596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.470036 (E_RNA) where: Base-Base interactions energy: -287.508 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.278 local terms energy: -131.684055 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -39.400 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: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -431.016336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.016336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.129241 (E_RNA) where: Base-Base interactions energy: -287.389 where: short stacking energy: -135.115 Base-Backbone interact. energy: -0.093 local terms energy: -143.646803 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -41.795 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: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -391.603525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.603525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.719298 (E_RNA) where: Base-Base interactions energy: -256.644 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.422 local terms energy: -134.653977 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -38.702 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -392.500893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.500893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.028205 (E_RNA) where: Base-Base interactions energy: -255.103 where: short stacking energy: -124.957 Base-Backbone interact. energy: -0.063 local terms energy: -137.862486 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -36.869 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: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -369.795979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.795979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.172349 (E_RNA) where: Base-Base interactions energy: -263.314 where: short stacking energy: -119.411 Base-Backbone interact. energy: -1.346 local terms energy: -105.512508 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -370.156473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.156473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.321477 (E_RNA) where: Base-Base interactions energy: -260.448 where: short stacking energy: -119.495 Base-Backbone interact. energy: -0.097 local terms energy: -109.776808 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -33.878 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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -472.879120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.879120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.053780 (E_RNA) where: Base-Base interactions energy: -308.934 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.009 local terms energy: -164.110496 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -458.471423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.471423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.704280 (E_RNA) where: Base-Base interactions energy: -312.523 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.519 local terms energy: -145.662684 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -469.915396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.915396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.098685 (E_RNA) where: Base-Base interactions energy: -326.321 where: short stacking energy: -142.536 Base-Backbone interact. energy: -0.172 local terms energy: -143.605056 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -40.408 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -426.550115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.550115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.680925 (E_RNA) where: Base-Base interactions energy: -284.733 where: short stacking energy: -126.172 Base-Backbone interact. energy: -0.095 local terms energy: -141.852518 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -423.770898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.770898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.353027 (E_RNA) where: Base-Base interactions energy: -288.460 where: short stacking energy: -133.800 Base-Backbone interact. energy: -0.363 local terms energy: -135.529257 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -436.035811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.035811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.174019 (E_RNA) where: Base-Base interactions energy: -295.280 where: short stacking energy: -140.199 Base-Backbone interact. energy: -0.701 local terms energy: -140.192663 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -42.297 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -384.425529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.425529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.519222 (E_RNA) where: Base-Base interactions energy: -251.396 where: short stacking energy: -121.638 Base-Backbone interact. energy: -1.057 local terms energy: -132.066280 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -364.445466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.445466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.661947 (E_RNA) where: Base-Base interactions energy: -247.179 where: short stacking energy: -110.782 Base-Backbone interact. energy: 1.088 local terms energy: -118.571395 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -27.310 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: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -354.761187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.761187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.380359 (E_RNA) where: Base-Base interactions energy: -243.849 where: short stacking energy: -109.671 Base-Backbone interact. energy: -0.173 local terms energy: -111.358649 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -365.179030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.179030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.523733 (E_RNA) where: Base-Base interactions energy: -254.092 where: short stacking energy: -112.382 Base-Backbone interact. energy: -0.064 local terms energy: -111.368184 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -465.604783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.604783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.657406 (E_RNA) where: Base-Base interactions energy: -327.471 where: short stacking energy: -143.013 Base-Backbone interact. energy: -0.109 local terms energy: -138.077438 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -459.775364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.775364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.914616 (E_RNA) where: Base-Base interactions energy: -309.389 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.244 local terms energy: -150.281609 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -44.219 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -475.016777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.016777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.194670 (E_RNA) where: Base-Base interactions energy: -328.676 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.714 local terms energy: -145.803906 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -430.976439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.976439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.424701 (E_RNA) where: Base-Base interactions energy: -293.627 where: short stacking energy: -134.355 Base-Backbone interact. energy: 0.689 local terms energy: -138.486522 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -422.983728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.983728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.761544 (E_RNA) where: Base-Base interactions energy: -285.000 where: short stacking energy: -132.818 Base-Backbone interact. energy: 0.100 local terms energy: -138.861541 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -424.882531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.882531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.394796 (E_RNA) where: Base-Base interactions energy: -289.114 where: short stacking energy: -137.805 Base-Backbone interact. energy: -0.415 local terms energy: -135.865382 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -393.961578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.961578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.031302 (E_RNA) where: Base-Base interactions energy: -266.772 where: short stacking energy: -133.123 Base-Backbone interact. energy: -0.084 local terms energy: -127.175894 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -35.369 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -363.968032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.968032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.046685 (E_RNA) where: Base-Base interactions energy: -236.124 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.708 local terms energy: -127.215319 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -368.801576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.801576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.971497 (E_RNA) where: Base-Base interactions energy: -263.784 where: short stacking energy: -113.525 Base-Backbone interact. energy: -0.349 local terms energy: -104.838961 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -355.838030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.838030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.154732 (E_RNA) where: Base-Base interactions energy: -240.973 where: short stacking energy: -115.707 Base-Backbone interact. energy: -0.390 local terms energy: -114.791686 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -472.070322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.070322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.142736 (E_RNA) where: Base-Base interactions energy: -314.181 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.113 local terms energy: -157.848261 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -473.686613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.686613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.963226 (E_RNA) where: Base-Base interactions energy: -327.367 where: short stacking energy: -143.285 Base-Backbone interact. energy: 1.031 local terms energy: -147.627030 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -41.431 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: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -455.176522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.176522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.176522 (E_RNA) where: Base-Base interactions energy: -308.580 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.062 local terms energy: -146.534347 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -430.845234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.845234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.244288 (E_RNA) where: Base-Base interactions energy: -291.743 where: short stacking energy: -123.446 Base-Backbone interact. energy: -0.046 local terms energy: -139.455682 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -40.325 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: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -430.965495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.965495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.203977 (E_RNA) where: Base-Base interactions energy: -292.829 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.396 local terms energy: -137.978772 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -45.255 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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -426.572558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.572558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.191444 (E_RNA) where: Base-Base interactions energy: -291.796 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.065 local terms energy: -136.330568 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 1.619 (S_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: 329 Temperature: 1.200000 Total energy: -416.699136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.699136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.925492 (E_RNA) where: Base-Base interactions energy: -280.154 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.057 local terms energy: -136.715227 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -354.446132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.446132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.037002 (E_RNA) where: Base-Base interactions energy: -234.638 where: short stacking energy: -102.577 Base-Backbone interact. energy: -0.237 local terms energy: -120.161330 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -361.094742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.094742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.410753 (E_RNA) where: Base-Base interactions energy: -237.717 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.105 local terms energy: -123.588676 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -37.104 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: 329 Temperature: 1.350000 Total energy: -349.328707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.328707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.133967 (E_RNA) where: Base-Base interactions energy: -235.649 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.402 local terms energy: -116.082919 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -484.129884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.129884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.225887 (E_RNA) where: Base-Base interactions energy: -337.778 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.293 local terms energy: -146.155049 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -40.995 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: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -472.044870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.044870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.097958 (E_RNA) where: Base-Base interactions energy: -321.831 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.191 local terms energy: -150.076447 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -41.683 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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -438.588615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.588615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.837585 (E_RNA) where: Base-Base interactions energy: -294.231 where: short stacking energy: -143.573 Base-Backbone interact. energy: -0.398 local terms energy: -144.208359 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -40.529 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: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -448.975198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.975198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.088149 (E_RNA) where: Base-Base interactions energy: -308.901 where: short stacking energy: -140.132 Base-Backbone interact. energy: -0.260 local terms energy: -139.926991 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -43.633 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: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -433.373454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.373454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.785924 (E_RNA) where: Base-Base interactions energy: -295.320 where: short stacking energy: -135.948 Base-Backbone interact. energy: -0.338 local terms energy: -138.127456 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -40.130 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -420.217212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.217212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.717907 (E_RNA) where: Base-Base interactions energy: -290.831 where: short stacking energy: -136.254 Base-Backbone interact. energy: -0.282 local terms energy: -130.604565 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 1.501 (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: 330 Temperature: 1.200000 Total energy: -410.667909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.667909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.755392 (E_RNA) where: Base-Base interactions energy: -285.417 where: short stacking energy: -134.905 Base-Backbone interact. energy: 0.515 local terms energy: -125.853422 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -40.386 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: 330 Temperature: 1.250000 Total energy: -352.915182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.915182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.328223 (E_RNA) where: Base-Base interactions energy: -238.963 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.353 local terms energy: -114.012355 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -30.035 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: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -365.082191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.082191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.402193 (E_RNA) where: Base-Base interactions energy: -252.471 where: short stacking energy: -111.738 Base-Backbone interact. energy: -0.732 local terms energy: -112.199545 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -343.763141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.763141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.495714 (E_RNA) where: Base-Base interactions energy: -228.380 where: short stacking energy: -97.427 Base-Backbone interact. energy: -0.170 local terms energy: -115.945688 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -475.989960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.989960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.047658 (E_RNA) where: Base-Base interactions energy: -327.028 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.306 local terms energy: -148.713704 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -39.782 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: 331 Temperature: 0.950000 Total energy: -448.593179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.593179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.882984 (E_RNA) where: Base-Base interactions energy: -301.449 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.632 local terms energy: -146.802394 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -456.552113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.552113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.675332 (E_RNA) where: Base-Base interactions energy: -326.578 where: short stacking energy: -143.739 Base-Backbone interact. energy: 0.147 local terms energy: -130.243794 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -40.125 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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -449.545127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.545127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.320988 (E_RNA) where: Base-Base interactions energy: -318.750 where: short stacking energy: -139.812 Base-Backbone interact. energy: -0.261 local terms energy: -132.310056 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -42.128 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: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -422.121440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.121440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.323042 (E_RNA) where: Base-Base interactions energy: -282.606 where: short stacking energy: -132.030 Base-Backbone interact. energy: 0.180 local terms energy: -139.897055 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -412.002868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.002868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.479748 (E_RNA) where: Base-Base interactions energy: -284.101 where: short stacking energy: -121.852 Base-Backbone interact. energy: -0.004 local terms energy: -128.374226 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -417.422898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.422898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.122407 (E_RNA) where: Base-Base interactions energy: -286.290 where: short stacking energy: -123.664 Base-Backbone interact. energy: -0.210 local terms energy: -133.622914 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -40.516 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: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -392.723448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.723448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.360890 (E_RNA) where: Base-Base interactions energy: -274.674 where: short stacking energy: -124.112 Base-Backbone interact. energy: -0.050 local terms energy: -119.636863 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -354.130183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.130183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.542804 (E_RNA) where: Base-Base interactions energy: -244.060 where: short stacking energy: -114.767 Base-Backbone interact. energy: -0.360 local terms energy: -110.122945 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -32.560 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: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -360.937895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.937895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.467010 (E_RNA) where: Base-Base interactions energy: -251.817 where: short stacking energy: -113.162 Base-Backbone interact. energy: 5.075 local terms energy: -114.725493 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -458.515282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.515282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.625027 (E_RNA) where: Base-Base interactions energy: -305.276 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.705 local terms energy: -152.644026 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -473.266882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.266882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.599446 (E_RNA) where: Base-Base interactions energy: -326.246 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.766 local terms energy: -146.586874 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -460.541822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.541822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.705245 (E_RNA) where: Base-Base interactions energy: -319.751 where: short stacking energy: -140.446 Base-Backbone interact. energy: 0.081 local terms energy: -141.035027 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -42.811 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -441.458096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.458096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.714969 (E_RNA) where: Base-Base interactions energy: -306.255 where: short stacking energy: -137.063 Base-Backbone interact. energy: -0.058 local terms energy: -135.401790 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -435.086317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.086317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.043261 (E_RNA) where: Base-Base interactions energy: -292.759 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.593 local terms energy: -143.690781 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -427.185421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.185421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.270348 (E_RNA) where: Base-Base interactions energy: -292.765 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.574 local terms energy: -135.930850 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -419.612056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.612056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.671963 (E_RNA) where: Base-Base interactions energy: -288.155 where: short stacking energy: -123.997 Base-Backbone interact. energy: -0.049 local terms energy: -134.468340 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -39.742 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: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -406.402748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.402748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.335810 (E_RNA) where: Base-Base interactions energy: -280.554 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.550 local terms energy: -127.231991 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -38.096 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: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -363.655874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.655874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.184605 (E_RNA) where: Base-Base interactions energy: -239.717 where: short stacking energy: -102.907 Base-Backbone interact. energy: -0.542 local terms energy: -124.925852 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -29.925 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: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -343.966671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.966671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.531785 (E_RNA) where: Base-Base interactions energy: -232.523 where: short stacking energy: -99.763 Base-Backbone interact. energy: -1.336 local terms energy: -110.672824 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -27.010 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: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -469.017610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.017610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.049399 (E_RNA) where: Base-Base interactions energy: -325.258 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.011 local terms energy: -143.780487 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -45.979 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: 333 Temperature: 0.950000 Total energy: -462.040865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.040865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.542089 (E_RNA) where: Base-Base interactions energy: -314.755 where: short stacking energy: -128.581 Base-Backbone interact. energy: -0.372 local terms energy: -147.414894 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -43.714 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -460.823358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.823358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.988878 (E_RNA) where: Base-Base interactions energy: -327.006 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.725 local terms energy: -133.258015 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -457.535036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.535036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.559351 (E_RNA) where: Base-Base interactions energy: -307.393 where: short stacking energy: -141.728 Base-Backbone interact. energy: -0.004 local terms energy: -150.162149 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -447.045780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.045780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.301340 (E_RNA) where: Base-Base interactions energy: -303.814 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.455 local terms energy: -143.032890 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -423.162291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.162291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.928304 (E_RNA) where: Base-Base interactions energy: -292.410 where: short stacking energy: -132.772 Base-Backbone interact. energy: 0.246 local terms energy: -132.764346 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -416.648662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.648662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.945638 (E_RNA) where: Base-Base interactions energy: -282.807 where: short stacking energy: -128.759 Base-Backbone interact. energy: -0.305 local terms energy: -133.833735 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -36.673 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: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -361.316428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.316428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.854573 (E_RNA) where: Base-Base interactions energy: -228.197 where: short stacking energy: -105.352 Base-Backbone interact. energy: -0.721 local terms energy: -132.935924 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.538 (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: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -374.862383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.862383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.246665 (E_RNA) where: Base-Base interactions energy: -262.738 where: short stacking energy: -113.972 Base-Backbone interact. energy: -0.310 local terms energy: -113.199047 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -357.897170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.897170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.241333 (E_RNA) where: Base-Base interactions energy: -252.946 where: short stacking energy: -111.406 Base-Backbone interact. energy: 0.273 local terms energy: -105.568269 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -25.594 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: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -467.817193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.817193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.144008 (E_RNA) where: Base-Base interactions energy: -316.180 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.001 local terms energy: -151.962576 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -455.401659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.401659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.514722 (E_RNA) where: Base-Base interactions energy: -313.544 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.531 local terms energy: -141.440099 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -468.157519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.157519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.242690 (E_RNA) where: Base-Base interactions energy: -325.552 where: short stacking energy: -138.644 Base-Backbone interact. energy: 0.315 local terms energy: -143.005215 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -450.371487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.465500 (E_RNA) where: Base-Base interactions energy: -302.637 where: short stacking energy: -143.540 Base-Backbone interact. energy: -1.229 local terms energy: -146.599623 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -443.133796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.133796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.385860 (E_RNA) where: Base-Base interactions energy: -312.901 where: short stacking energy: -146.941 Base-Backbone interact. energy: 0.205 local terms energy: -130.690159 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -427.196815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.196815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.335262 (E_RNA) where: Base-Base interactions energy: -291.258 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.083 local terms energy: -135.994368 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -40.692 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: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -373.792291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.792291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.375455 (E_RNA) where: Base-Base interactions energy: -242.468 where: short stacking energy: -105.359 Base-Backbone interact. energy: -0.846 local terms energy: -132.061146 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -389.825632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.825632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.115230 (E_RNA) where: Base-Base interactions energy: -263.182 where: short stacking energy: -116.416 Base-Backbone interact. energy: 0.347 local terms energy: -128.280159 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -396.226979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.226979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.635785 (E_RNA) where: Base-Base interactions energy: -273.557 where: short stacking energy: -133.014 Base-Backbone interact. energy: -0.189 local terms energy: -122.889949 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -342.334599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.334599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.527324 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -99.096 Base-Backbone interact. energy: -1.227 local terms energy: -119.398400 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -476.574209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.574209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.851617 (E_RNA) where: Base-Base interactions energy: -323.967 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.309 local terms energy: -152.575996 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -460.803671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.803671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.212182 (E_RNA) where: Base-Base interactions energy: -317.524 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.106 local terms energy: -143.582474 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -35.892 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: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -449.798215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.798215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.336146 (E_RNA) where: Base-Base interactions energy: -297.050 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.779 local terms energy: -152.507612 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -459.454550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.454550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.159436 (E_RNA) where: Base-Base interactions energy: -321.762 where: short stacking energy: -143.209 Base-Backbone interact. energy: -0.662 local terms energy: -138.734944 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -443.195528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.195528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.824383 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.030 local terms energy: -144.129582 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -405.881190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.881190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.248475 (E_RNA) where: Base-Base interactions energy: -271.536 where: short stacking energy: -135.449 Base-Backbone interact. energy: -0.797 local terms energy: -133.916071 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -404.414682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.414682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.504263 (E_RNA) where: Base-Base interactions energy: -272.008 where: short stacking energy: -112.897 Base-Backbone interact. energy: -0.120 local terms energy: -132.376474 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -384.877738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.877738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.040474 (E_RNA) where: Base-Base interactions energy: -264.074 where: short stacking energy: -123.661 Base-Backbone interact. energy: -0.007 local terms energy: -122.959556 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 2.163 (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: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -358.124111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.124111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.239837 (E_RNA) where: Base-Base interactions energy: -241.540 where: short stacking energy: -95.224 Base-Backbone interact. energy: 2.633 local terms energy: -120.332977 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 1.116 (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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -339.807527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.807527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.904990 (E_RNA) where: Base-Base interactions energy: -235.292 where: short stacking energy: -115.019 Base-Backbone interact. energy: 1.402 local terms energy: -106.015817 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -478.627860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.627860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.872939 (E_RNA) where: Base-Base interactions energy: -334.833 where: short stacking energy: -151.304 Base-Backbone interact. energy: -1.299 local terms energy: -142.740520 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -461.382313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.382313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.448947 (E_RNA) where: Base-Base interactions energy: -308.266 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.380 local terms energy: -152.803190 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -43.018 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: 336 Temperature: 1.000000 Total energy: -455.774252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.774252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.953497 (E_RNA) where: Base-Base interactions energy: -321.943 where: short stacking energy: -138.954 Base-Backbone interact. energy: 0.300 local terms energy: -134.309633 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -445.902422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.902422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.538670 (E_RNA) where: Base-Base interactions energy: -305.003 where: short stacking energy: -118.193 Base-Backbone interact. energy: -0.417 local terms energy: -141.118275 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -439.752592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.752592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.185281 (E_RNA) where: Base-Base interactions energy: -301.811 where: short stacking energy: -136.693 Base-Backbone interact. energy: -0.564 local terms energy: -138.810358 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -442.775211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.775211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.175051 (E_RNA) where: Base-Base interactions energy: -306.893 where: short stacking energy: -137.090 Base-Backbone interact. energy: -0.064 local terms energy: -137.218228 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -46.751 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: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -416.494507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.494507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.741403 (E_RNA) where: Base-Base interactions energy: -290.977 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.895 local terms energy: -124.870045 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -404.167506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.167506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.311465 (E_RNA) where: Base-Base interactions energy: -276.508 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.181 local terms energy: -127.622007 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -33.085 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: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -359.355316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.355316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.198749 (E_RNA) where: Base-Base interactions energy: -238.826 where: short stacking energy: -106.274 Base-Backbone interact. energy: -0.454 local terms energy: -120.918851 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -359.366787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.366787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.619463 (E_RNA) where: Base-Base interactions energy: -243.133 where: short stacking energy: -109.893 Base-Backbone interact. energy: 0.208 local terms energy: -116.694969 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -35.186 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: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -477.630113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.630113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.985506 (E_RNA) where: Base-Base interactions energy: -329.411 where: short stacking energy: -143.818 Base-Backbone interact. energy: -1.484 local terms energy: -147.090735 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -463.463798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.463798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.613456 (E_RNA) where: Base-Base interactions energy: -318.221 where: short stacking energy: -137.858 Base-Backbone interact. energy: -0.648 local terms energy: -144.745139 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -43.575 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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -459.097507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.097507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.532986 (E_RNA) where: Base-Base interactions energy: -314.278 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.695 local terms energy: -144.560040 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -45.428 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: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -455.480093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.480093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.148473 (E_RNA) where: Base-Base interactions energy: -316.338 where: short stacking energy: -151.036 Base-Backbone interact. energy: -0.154 local terms energy: -140.656578 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -45.084 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: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -435.423700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.423700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.493930 (E_RNA) where: Base-Base interactions energy: -303.058 where: short stacking energy: -125.307 Base-Backbone interact. energy: -0.316 local terms energy: -132.120077 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -39.379 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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -425.340531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.340531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.443989 (E_RNA) where: Base-Base interactions energy: -289.445 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.122 local terms energy: -136.877395 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -396.930073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.930073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.481811 (E_RNA) where: Base-Base interactions energy: -259.634 where: short stacking energy: -135.030 Base-Backbone interact. energy: -0.713 local terms energy: -137.134874 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -38.739 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -400.183701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.183701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.620790 (E_RNA) where: Base-Base interactions energy: -271.494 where: short stacking energy: -115.422 Base-Backbone interact. energy: -0.865 local terms energy: -129.261112 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -369.185723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.185723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.538301 (E_RNA) where: Base-Base interactions energy: -245.097 where: short stacking energy: -122.599 Base-Backbone interact. energy: -0.056 local terms energy: -124.385385 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -36.321 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: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -356.024100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.024100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.116490 (E_RNA) where: Base-Base interactions energy: -239.458 where: short stacking energy: -100.206 Base-Backbone interact. energy: -0.268 local terms energy: -118.391002 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -478.903830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.903830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.950617 (E_RNA) where: Base-Base interactions energy: -328.406 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.370 local terms energy: -150.174294 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -40.839 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: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -467.559902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.559902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.864018 (E_RNA) where: Base-Base interactions energy: -314.753 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.333 local terms energy: -152.778132 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -471.880634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.880634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.177778 (E_RNA) where: Base-Base interactions energy: -321.840 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.413 local terms energy: -150.924784 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 1.297 (S_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: 338 Temperature: 1.050000 Total energy: -447.878640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.878640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.124657 (E_RNA) where: Base-Base interactions energy: -304.304 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.416 local terms energy: -143.404647 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -43.475 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -434.534629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.534629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.985828 (E_RNA) where: Base-Base interactions energy: -289.913 where: short stacking energy: -127.846 Base-Backbone interact. energy: -0.007 local terms energy: -145.065460 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -41.411 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -420.864868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.864868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.841667 (E_RNA) where: Base-Base interactions energy: -294.916 where: short stacking energy: -119.802 Base-Backbone interact. energy: -0.078 local terms energy: -127.847064 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -381.296831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.296831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.047292 (E_RNA) where: Base-Base interactions energy: -256.578 where: short stacking energy: -112.346 Base-Backbone interact. energy: -0.121 local terms energy: -126.347965 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -367.567403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.567403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.774280 (E_RNA) where: Base-Base interactions energy: -241.983 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.048 local terms energy: -125.742619 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -352.760572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.760572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.162156 (E_RNA) where: Base-Base interactions energy: -235.473 where: short stacking energy: -106.891 Base-Backbone interact. energy: -1.294 local terms energy: -116.394981 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -383.870633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.870633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.964698 (E_RNA) where: Base-Base interactions energy: -258.630 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.141 local terms energy: -125.194265 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -480.945124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.945124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.062186 (E_RNA) where: Base-Base interactions energy: -332.073 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.356 local terms energy: -148.633098 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -462.053163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.053163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.169259 (E_RNA) where: Base-Base interactions energy: -317.751 where: short stacking energy: -138.008 Base-Backbone interact. energy: -0.023 local terms energy: -144.395845 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -43.764 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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -461.506251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.506251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.676073 (E_RNA) where: Base-Base interactions energy: -312.310 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.492 local terms energy: -148.874006 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -454.535248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.535248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.256146 (E_RNA) where: Base-Base interactions energy: -310.906 where: short stacking energy: -136.504 Base-Backbone interact. energy: 0.215 local terms energy: -144.565593 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -424.527025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.527025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.849532 (E_RNA) where: Base-Base interactions energy: -285.495 where: short stacking energy: -129.375 Base-Backbone interact. energy: -1.019 local terms energy: -138.335525 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -41.446 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -430.472102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.472102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.752047 (E_RNA) where: Base-Base interactions energy: -295.377 where: short stacking energy: -135.296 Base-Backbone interact. energy: -0.261 local terms energy: -135.113692 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -44.310 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: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -408.165219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.165219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.596399 (E_RNA) where: Base-Base interactions energy: -278.096 where: short stacking energy: -128.074 Base-Backbone interact. energy: 1.436 local terms energy: -131.936330 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -31.773 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -361.524409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.524409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.791948 (E_RNA) where: Base-Base interactions energy: -244.619 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.333 local terms energy: -116.840504 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -28.394 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -368.117523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.117523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.568069 (E_RNA) where: Base-Base interactions energy: -243.859 where: short stacking energy: -109.447 Base-Backbone interact. energy: -0.757 local terms energy: -123.951304 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -27.891 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: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -357.293274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.293274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.494191 (E_RNA) where: Base-Base interactions energy: -232.727 where: short stacking energy: -108.534 Base-Backbone interact. energy: -0.449 local terms energy: -124.318092 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -31.179 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: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -478.657004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.657004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.783100 (E_RNA) where: Base-Base interactions energy: -319.864 where: short stacking energy: -142.389 Base-Backbone interact. energy: -0.599 local terms energy: -158.319343 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -39.585 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: 340 Temperature: 0.950000 Total energy: -453.897932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.897932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.709371 (E_RNA) where: Base-Base interactions energy: -304.793 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.315 local terms energy: -149.602227 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -457.959409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.959409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.323482 (E_RNA) where: Base-Base interactions energy: -300.320 where: short stacking energy: -138.341 Base-Backbone interact. energy: -0.934 local terms energy: -157.069246 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -442.233904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.233904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.470658 (E_RNA) where: Base-Base interactions energy: -304.339 where: short stacking energy: -142.489 Base-Backbone interact. energy: -0.007 local terms energy: -138.124618 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -39.365 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: 340 Temperature: 1.100000 Total energy: -430.599160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.599160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.712667 (E_RNA) where: Base-Base interactions energy: -297.137 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.012 local terms energy: -133.563057 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -423.290716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.290716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.508286 (E_RNA) where: Base-Base interactions energy: -289.719 where: short stacking energy: -138.988 Base-Backbone interact. energy: -1.951 local terms energy: -131.838486 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -429.175110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.175110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.506355 (E_RNA) where: Base-Base interactions energy: -288.200 where: short stacking energy: -127.399 Base-Backbone interact. energy: -0.826 local terms energy: -140.479734 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -38.559 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: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -358.333927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.333927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.916879 (E_RNA) where: Base-Base interactions energy: -236.809 where: short stacking energy: -113.484 Base-Backbone interact. energy: -0.602 local terms energy: -121.505885 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -356.842582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.842582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.012911 (E_RNA) where: Base-Base interactions energy: -243.457 where: short stacking energy: -93.012 Base-Backbone interact. energy: -0.751 local terms energy: -112.805022 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -28.027 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -338.414525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.414525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.069626 (E_RNA) where: Base-Base interactions energy: -222.824 where: short stacking energy: -105.105 Base-Backbone interact. energy: -0.354 local terms energy: -115.891364 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -474.061687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.061687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.161057 (E_RNA) where: Base-Base interactions energy: -330.222 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.114 local terms energy: -143.825050 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -40.192 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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -457.309163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.309163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.587294 (E_RNA) where: Base-Base interactions energy: -301.553 where: short stacking energy: -141.202 Base-Backbone interact. energy: -1.041 local terms energy: -155.992696 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -458.255325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.255325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.494422 (E_RNA) where: Base-Base interactions energy: -318.349 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.997 local terms energy: -139.149084 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -459.597248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.597248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.158459 (E_RNA) where: Base-Base interactions energy: -310.697 where: short stacking energy: -132.713 Base-Backbone interact. energy: 0.993 local terms energy: -150.454623 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -444.416523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.416523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.151973 (E_RNA) where: Base-Base interactions energy: -306.130 where: short stacking energy: -142.497 Base-Backbone interact. energy: -0.002 local terms energy: -139.020203 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -39.941 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: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -420.364538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.364538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.699362 (E_RNA) where: Base-Base interactions energy: -293.105 where: short stacking energy: -131.472 Base-Backbone interact. energy: -0.560 local terms energy: -127.034842 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -40.263 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: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -424.108259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.108259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.590494 (E_RNA) where: Base-Base interactions energy: -292.973 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.360 local terms energy: -132.257306 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -360.161111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.161111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.223059 (E_RNA) where: Base-Base interactions energy: -240.287 where: short stacking energy: -116.144 Base-Backbone interact. energy: 2.983 local terms energy: -122.919271 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -26.908 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: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -361.852075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.852075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.112430 (E_RNA) where: Base-Base interactions energy: -244.958 where: short stacking energy: -111.362 Base-Backbone interact. energy: -0.638 local terms energy: -116.517180 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -27.329 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: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -360.046879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.046879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.848183 (E_RNA) where: Base-Base interactions energy: -235.480 where: short stacking energy: -118.102 Base-Backbone interact. energy: 0.078 local terms energy: -125.446898 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -468.651491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.651491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.839142 (E_RNA) where: Base-Base interactions energy: -319.563 where: short stacking energy: -144.266 Base-Backbone interact. energy: -1.138 local terms energy: -148.138059 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -467.883860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.883860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.189462 (E_RNA) where: Base-Base interactions energy: -313.666 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.413 local terms energy: -154.110500 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -47.794 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: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -469.245704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.245704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.292343 (E_RNA) where: Base-Base interactions energy: -324.675 where: short stacking energy: -143.353 Base-Backbone interact. energy: -0.474 local terms energy: -144.142487 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -41.179 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -437.006041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.006041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.288646 (E_RNA) where: Base-Base interactions energy: -307.186 where: short stacking energy: -125.048 Base-Backbone interact. energy: 2.527 local terms energy: -132.629892 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -35.133 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: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -425.462021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.462021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.676282 (E_RNA) where: Base-Base interactions energy: -292.388 where: short stacking energy: -127.441 Base-Backbone interact. energy: -1.162 local terms energy: -134.126324 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -37.117 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: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -434.733210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.733210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.371977 (E_RNA) where: Base-Base interactions energy: -292.873 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.122 local terms energy: -142.376795 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -40.815 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -410.290307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.290307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.796172 (E_RNA) where: Base-Base interactions energy: -293.345 where: short stacking energy: -123.456 Base-Backbone interact. energy: 1.441 local terms energy: -119.892605 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -366.683946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.683946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.997614 (E_RNA) where: Base-Base interactions energy: -245.723 where: short stacking energy: -119.037 Base-Backbone interact. energy: -0.262 local terms energy: -121.012451 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -35.678 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: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -347.234486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.234486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.653199 (E_RNA) where: Base-Base interactions energy: -233.911 where: short stacking energy: -108.168 Base-Backbone interact. energy: 1.174 local terms energy: -114.916271 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -353.496686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.496686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.150074 (E_RNA) where: Base-Base interactions energy: -239.135 where: short stacking energy: -99.303 Base-Backbone interact. energy: -0.301 local terms energy: -114.713286 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -475.574928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.574928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.640786 (E_RNA) where: Base-Base interactions energy: -320.326 where: short stacking energy: -133.161 Base-Backbone interact. energy: -1.689 local terms energy: -153.625204 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -37.654 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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -460.166675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.166675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.178451 (E_RNA) where: Base-Base interactions energy: -315.744 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.581 local terms energy: -144.854317 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -469.774352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.774352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.852622 (E_RNA) where: Base-Base interactions energy: -329.522 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.013 local terms energy: -140.317725 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -458.827256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.827256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.038583 (E_RNA) where: Base-Base interactions energy: -309.893 where: short stacking energy: -148.460 Base-Backbone interact. energy: 1.032 local terms energy: -150.177361 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -44.874 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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -434.263668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.263668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.130611 (E_RNA) where: Base-Base interactions energy: -299.475 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.002 local terms energy: -136.654053 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 1.867 (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: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -411.587019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.587019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.788379 (E_RNA) where: Base-Base interactions energy: -279.342 where: short stacking energy: -123.585 Base-Backbone interact. energy: -0.062 local terms energy: -132.384681 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -37.039 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: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -376.975116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.975116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.353921 (E_RNA) where: Base-Base interactions energy: -246.762 where: short stacking energy: -121.754 Base-Backbone interact. energy: -0.172 local terms energy: -130.419404 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -38.367 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -351.083879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.083879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.663543 (E_RNA) where: Base-Base interactions energy: -230.442 where: short stacking energy: -109.716 Base-Backbone interact. energy: 0.603 local terms energy: -121.824242 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.580 (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: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -381.443898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.443898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.348470 (E_RNA) where: Base-Base interactions energy: -268.516 where: short stacking energy: -104.366 Base-Backbone interact. energy: 1.239 local terms energy: -116.071984 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 1.905 (S_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: 343 Temperature: 1.350000 Total energy: -345.908049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.908049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.242720 (E_RNA) where: Base-Base interactions energy: -236.136 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.287 local terms energy: -109.819376 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -28.795 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -478.558743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.558743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.607208 (E_RNA) where: Base-Base interactions energy: -335.902 where: short stacking energy: -144.128 Base-Backbone interact. energy: -0.093 local terms energy: -142.612041 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -38.453 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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -463.280601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.280601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.970911 (E_RNA) where: Base-Base interactions energy: -306.994 where: short stacking energy: -142.302 Base-Backbone interact. energy: -0.004 local terms energy: -157.972651 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -472.873599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.873599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.936814 (E_RNA) where: Base-Base interactions energy: -326.778 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.667 local terms energy: -145.491923 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -37.728 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -453.409205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.409205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.422808 (E_RNA) where: Base-Base interactions energy: -311.444 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.722 local terms energy: -141.256253 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -425.385504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.385504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.190293 (E_RNA) where: Base-Base interactions energy: -295.184 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.699 local terms energy: -130.307708 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -41.553 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: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -407.410795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.410795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.857090 (E_RNA) where: Base-Base interactions energy: -279.485 where: short stacking energy: -118.387 Base-Backbone interact. energy: -0.239 local terms energy: -128.133024 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -373.952339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.952339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.262683 (E_RNA) where: Base-Base interactions energy: -248.335 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.476 local terms energy: -125.452001 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -27.205 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: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -408.451612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.451612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.907892 (E_RNA) where: Base-Base interactions energy: -282.346 where: short stacking energy: -121.681 Base-Backbone interact. energy: -0.588 local terms energy: -125.973811 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -39.221 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -395.037080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.037080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.243428 (E_RNA) where: Base-Base interactions energy: -276.915 where: short stacking energy: -124.620 Base-Backbone interact. energy: 0.018 local terms energy: -120.346952 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 2.206 (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: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -339.887841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.887841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.165231 (E_RNA) where: Base-Base interactions energy: -233.596 where: short stacking energy: -94.090 Base-Backbone interact. energy: -0.537 local terms energy: -106.032783 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -482.722276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.722276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.818528 (E_RNA) where: Base-Base interactions energy: -334.842 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.789 local terms energy: -147.187252 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -38.366 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: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -454.255371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.255371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.469647 (E_RNA) where: Base-Base interactions energy: -301.634 where: short stacking energy: -144.148 Base-Backbone interact. energy: -1.702 local terms energy: -151.134005 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.126 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -451.714980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.714980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.340017 (E_RNA) where: Base-Base interactions energy: -302.654 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.006 local terms energy: -151.679605 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -45.799 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: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -442.839923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.839923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.905582 (E_RNA) where: Base-Base interactions energy: -303.687 where: short stacking energy: -145.027 Base-Backbone interact. energy: -0.292 local terms energy: -138.926791 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -43.359 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: 345 Temperature: 1.100000 Total energy: -419.314168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.314168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.558155 (E_RNA) where: Base-Base interactions energy: -289.531 where: short stacking energy: -131.810 Base-Backbone interact. energy: -0.157 local terms energy: -129.869659 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -40.295 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: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -416.222981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.222981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.952605 (E_RNA) where: Base-Base interactions energy: -281.825 where: short stacking energy: -123.531 Base-Backbone interact. energy: -0.108 local terms energy: -136.019299 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -408.291070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.291070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.324950 (E_RNA) where: Base-Base interactions energy: -290.188 where: short stacking energy: -130.638 Base-Backbone interact. energy: -0.707 local terms energy: -117.430504 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -402.835552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.835552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.442322 (E_RNA) where: Base-Base interactions energy: -278.425 where: short stacking energy: -111.670 Base-Backbone interact. energy: 0.541 local terms energy: -125.558457 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -34.855 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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -371.237579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.237579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.454202 (E_RNA) where: Base-Base interactions energy: -243.302 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.146 local terms energy: -128.005918 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -335.065223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.065223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.281493 (E_RNA) where: Base-Base interactions energy: -228.163 where: short stacking energy: -94.945 Base-Backbone interact. energy: -0.397 local terms energy: -109.721715 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -25.836 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: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -477.535149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.535149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.687587 (E_RNA) where: Base-Base interactions energy: -329.231 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.524 local terms energy: -147.931977 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -474.724620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.724620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.495426 (E_RNA) where: Base-Base interactions energy: -323.396 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.173 local terms energy: -152.925626 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -47.290 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: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -440.302529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.302529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.321689 (E_RNA) where: Base-Base interactions energy: -292.683 where: short stacking energy: -133.734 Base-Backbone interact. energy: -0.547 local terms energy: -148.092507 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -449.988767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.988767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.178597 (E_RNA) where: Base-Base interactions energy: -301.911 where: short stacking energy: -127.760 Base-Backbone interact. energy: -0.371 local terms energy: -147.897028 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -412.357265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.357265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.455664 (E_RNA) where: Base-Base interactions energy: -288.441 where: short stacking energy: -137.869 Base-Backbone interact. energy: -0.108 local terms energy: -123.905851 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -38.867 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: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -415.901132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.901132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.372127 (E_RNA) where: Base-Base interactions energy: -279.502 where: short stacking energy: -120.288 Base-Backbone interact. energy: -0.127 local terms energy: -136.742846 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -403.010297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.010297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.860761 (E_RNA) where: Base-Base interactions energy: -282.949 where: short stacking energy: -130.111 Base-Backbone interact. energy: 0.861 local terms energy: -122.772283 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -367.840521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.840521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.044156 (E_RNA) where: Base-Base interactions energy: -248.713 where: short stacking energy: -112.660 Base-Backbone interact. energy: -0.493 local terms energy: -118.838064 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -32.474 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -355.464919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.464919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.871216 (E_RNA) where: Base-Base interactions energy: -247.384 where: short stacking energy: -116.068 Base-Backbone interact. energy: -0.018 local terms energy: -108.469451 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -30.141 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: 346 Temperature: 1.350000 Total energy: -365.195410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.195410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.146774 (E_RNA) where: Base-Base interactions energy: -243.222 where: short stacking energy: -118.825 Base-Backbone interact. energy: -0.438 local terms energy: -122.487067 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -470.914392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.914392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.944262 (E_RNA) where: Base-Base interactions energy: -324.834 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.794 local terms energy: -145.315806 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -37.260 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: 347 Temperature: 0.950000 Total energy: -466.957402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.957402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.600330 (E_RNA) where: Base-Base interactions energy: -316.327 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.003 local terms energy: -151.269888 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -452.924058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.924058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.967921 (E_RNA) where: Base-Base interactions energy: -308.765 where: short stacking energy: -142.322 Base-Backbone interact. energy: -0.217 local terms energy: -145.985655 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -440.329127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.329127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.461418 (E_RNA) where: Base-Base interactions energy: -306.926 where: short stacking energy: -126.395 Base-Backbone interact. energy: -0.290 local terms energy: -133.245000 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -37.203 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: 347 Temperature: 1.100000 Total energy: -434.175851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.175851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.526361 (E_RNA) where: Base-Base interactions energy: -293.343 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.320 local terms energy: -140.864102 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -425.775858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.775858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.057391 (E_RNA) where: Base-Base interactions energy: -297.411 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.936 local terms energy: -127.710672 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -397.899688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.899688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.107773 (E_RNA) where: Base-Base interactions energy: -264.844 where: short stacking energy: -112.594 Base-Backbone interact. energy: -1.030 local terms energy: -132.233654 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -37.446 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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -366.625344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.625344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.836714 (E_RNA) where: Base-Base interactions energy: -246.665 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.494 local terms energy: -119.677587 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -28.574 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: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -367.490481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.490481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.871571 (E_RNA) where: Base-Base interactions energy: -237.824 where: short stacking energy: -115.888 Base-Backbone interact. energy: -0.698 local terms energy: -129.350471 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -372.713531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.713531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.039104 (E_RNA) where: Base-Base interactions energy: -245.600 where: short stacking energy: -116.319 Base-Backbone interact. energy: -0.622 local terms energy: -129.816957 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -472.720829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.720829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.938054 (E_RNA) where: Base-Base interactions energy: -331.470 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.599 local terms energy: -140.869299 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -451.524184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.524184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.623243 (E_RNA) where: Base-Base interactions energy: -313.565 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.127 local terms energy: -137.931268 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -41.769 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -444.791685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.791685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.543441 (E_RNA) where: Base-Base interactions energy: -307.979 where: short stacking energy: -132.078 Base-Backbone interact. energy: -0.041 local terms energy: -138.524323 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 1.752 (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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -439.830329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.830329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.235356 (E_RNA) where: Base-Base interactions energy: -298.422 where: short stacking energy: -134.741 Base-Backbone interact. energy: -0.168 local terms energy: -141.645032 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -44.245 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: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -430.042595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.042595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.300932 (E_RNA) where: Base-Base interactions energy: -291.426 where: short stacking energy: -134.744 Base-Backbone interact. energy: -0.383 local terms energy: -138.492112 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -44.236 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -416.010281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.010281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.431821 (E_RNA) where: Base-Base interactions energy: -284.982 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.408 local terms energy: -131.042006 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -407.382073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.382073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.502940 (E_RNA) where: Base-Base interactions energy: -275.912 where: short stacking energy: -127.139 Base-Backbone interact. energy: -0.103 local terms energy: -131.487806 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -37.653 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -350.569715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.569715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.808431 (E_RNA) where: Base-Base interactions energy: -239.921 where: short stacking energy: -102.399 Base-Backbone interact. energy: -0.034 local terms energy: -110.853701 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -27.296 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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -364.387026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.387026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.226192 (E_RNA) where: Base-Base interactions energy: -250.708 where: short stacking energy: -121.841 Base-Backbone interact. energy: -0.093 local terms energy: -114.425142 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -355.316519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.316519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.615982 (E_RNA) where: Base-Base interactions energy: -237.570 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.861 local terms energy: -117.184811 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -36.138 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: 349 Temperature: 0.900000 Total energy: -475.854309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.854309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.067017 (E_RNA) where: Base-Base interactions energy: -335.564 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.115 local terms energy: -140.388770 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -459.056010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.056010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.649123 (E_RNA) where: Base-Base interactions energy: -319.365 where: short stacking energy: -139.688 Base-Backbone interact. energy: -0.945 local terms energy: -139.338648 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -456.564849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.564849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.247714 (E_RNA) where: Base-Base interactions energy: -303.968 where: short stacking energy: -144.863 Base-Backbone interact. energy: -0.799 local terms energy: -153.480615 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -460.867572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.867572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.296091 (E_RNA) where: Base-Base interactions energy: -322.487 where: short stacking energy: -142.621 Base-Backbone interact. energy: -0.016 local terms energy: -139.793775 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 1.429 (S_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: 349 Temperature: 1.100000 Total energy: -428.542758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.542758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.313261 (E_RNA) where: Base-Base interactions energy: -287.006 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.052 local terms energy: -142.255159 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -40.047 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: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -418.278308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.278308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.990423 (E_RNA) where: Base-Base interactions energy: -273.565 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.095 local terms energy: -146.329935 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -383.129392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.129392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.557280 (E_RNA) where: Base-Base interactions energy: -268.707 where: short stacking energy: -124.314 Base-Backbone interact. energy: -0.113 local terms energy: -114.737090 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -34.353 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: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -376.351022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.351022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.883749 (E_RNA) where: Base-Base interactions energy: -245.621 where: short stacking energy: -117.856 Base-Backbone interact. energy: 0.119 local terms energy: -131.381374 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -33.560 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: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -344.707714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.707714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.815432 (E_RNA) where: Base-Base interactions energy: -234.045 where: short stacking energy: -107.492 Base-Backbone interact. energy: -0.415 local terms energy: -110.355756 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -30.281 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -351.257044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.257044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.774907 (E_RNA) where: Base-Base interactions energy: -242.978 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.031 local terms energy: -108.766429 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -470.438189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.438189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.714855 (E_RNA) where: Base-Base interactions energy: -329.044 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.550 local terms energy: -141.120795 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -480.954475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.954475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.061999 (E_RNA) where: Base-Base interactions energy: -334.818 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.914 local terms energy: -145.330496 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -453.907618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.907618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.645829 (E_RNA) where: Base-Base interactions energy: -318.014 where: short stacking energy: -144.731 Base-Backbone interact. energy: 0.030 local terms energy: -136.661636 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -444.811642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.811642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.018301 (E_RNA) where: Base-Base interactions energy: -305.275 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.152 local terms energy: -139.591031 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -440.565495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.565495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.245879 (E_RNA) where: Base-Base interactions energy: -297.178 where: short stacking energy: -135.501 Base-Backbone interact. energy: -0.154 local terms energy: -144.914236 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -431.696205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.696205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.152913 (E_RNA) where: Base-Base interactions energy: -295.686 where: short stacking energy: -138.764 Base-Backbone interact. energy: -0.377 local terms energy: -137.090218 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -395.571544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.571544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.759042 (E_RNA) where: Base-Base interactions energy: -270.842 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.510 local terms energy: -124.406998 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -44.090 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: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -377.479066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.479066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.851385 (E_RNA) where: Base-Base interactions energy: -264.968 where: short stacking energy: -103.841 Base-Backbone interact. energy: 0.984 local terms energy: -113.866494 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -30.381 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: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -370.890608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.890608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.181026 (E_RNA) where: Base-Base interactions energy: -238.682 where: short stacking energy: -107.714 Base-Backbone interact. energy: -0.086 local terms energy: -132.412148 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -352.356410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.356410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.680111 (E_RNA) where: Base-Base interactions energy: -233.995 where: short stacking energy: -103.611 Base-Backbone interact. energy: -0.666 local terms energy: -118.019523 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -474.908461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.908461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.098700 (E_RNA) where: Base-Base interactions energy: -332.071 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.059 local terms energy: -142.968630 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -39.416 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -469.938943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.938943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.116333 (E_RNA) where: Base-Base interactions energy: -313.288 where: short stacking energy: -150.079 Base-Backbone interact. energy: -0.395 local terms energy: -156.432941 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -47.155 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: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -460.269793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.269793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.753431 (E_RNA) where: Base-Base interactions energy: -323.237 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.197 local terms energy: -137.319587 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -37.455 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: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -441.501191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.501191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.683799 (E_RNA) where: Base-Base interactions energy: -311.852 where: short stacking energy: -134.721 Base-Backbone interact. energy: -1.084 local terms energy: -128.747906 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -46.229 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -442.320930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.320930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.411752 (E_RNA) where: Base-Base interactions energy: -303.550 where: short stacking energy: -145.892 Base-Backbone interact. energy: -0.507 local terms energy: -138.355449 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -44.501 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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -425.814073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.814073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.116504 (E_RNA) where: Base-Base interactions energy: -295.272 where: short stacking energy: -116.927 Base-Backbone interact. energy: 1.648 local terms energy: -132.492943 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -364.746982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.746982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.083082 (E_RNA) where: Base-Base interactions energy: -245.586 where: short stacking energy: -115.963 Base-Backbone interact. energy: 0.481 local terms energy: -119.978149 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -386.203719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.203719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.968123 (E_RNA) where: Base-Base interactions energy: -254.843 where: short stacking energy: -130.114 Base-Backbone interact. energy: -0.109 local terms energy: -133.016119 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -356.377996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.377996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.843703 (E_RNA) where: Base-Base interactions energy: -241.268 where: short stacking energy: -123.325 Base-Backbone interact. energy: 1.209 local terms energy: -116.784191 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -344.215830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.215830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923680 (E_RNA) where: Base-Base interactions energy: -236.639 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.617 local terms energy: -107.667171 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -32.425 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -471.801841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.801841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.898542 (E_RNA) where: Base-Base interactions energy: -316.318 where: short stacking energy: -143.131 Base-Backbone interact. energy: 0.868 local terms energy: -156.448323 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -45.300 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -464.341197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.341197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.567545 (E_RNA) where: Base-Base interactions energy: -326.271 where: short stacking energy: -141.460 Base-Backbone interact. energy: -0.123 local terms energy: -138.173710 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -449.047031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.047031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.111665 (E_RNA) where: Base-Base interactions energy: -305.487 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.520 local terms energy: -143.104526 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -451.012912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.012912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.408859 (E_RNA) where: Base-Base interactions energy: -307.135 where: short stacking energy: -136.568 Base-Backbone interact. energy: -0.269 local terms energy: -144.005366 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -37.852 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: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -426.189886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.189886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.387789 (E_RNA) where: Base-Base interactions energy: -296.242 where: short stacking energy: -130.263 Base-Backbone interact. energy: -0.524 local terms energy: -129.621827 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -37.540 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: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -421.711770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.711770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.194203 (E_RNA) where: Base-Base interactions energy: -289.327 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.167 local terms energy: -132.700158 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -35.023 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: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -426.316482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.316482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.380748 (E_RNA) where: Base-Base interactions energy: -288.446 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.012 local terms energy: -138.922452 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -398.148862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.148862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.450239 (E_RNA) where: Base-Base interactions energy: -260.312 where: short stacking energy: -128.850 Base-Backbone interact. energy: -0.134 local terms energy: -138.004020 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -355.957710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.957710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.559474 (E_RNA) where: Base-Base interactions energy: -240.261 where: short stacking energy: -103.869 Base-Backbone interact. energy: -0.642 local terms energy: -115.657260 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -365.234340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.234340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.722083 (E_RNA) where: Base-Base interactions energy: -242.891 where: short stacking energy: -116.853 Base-Backbone interact. energy: -0.307 local terms energy: -124.524155 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -467.177318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.177318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.282218 (E_RNA) where: Base-Base interactions energy: -316.060 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.042 local terms energy: -151.180494 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -46.124 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -470.562593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.562593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.952469 (E_RNA) where: Base-Base interactions energy: -325.247 where: short stacking energy: -144.516 Base-Backbone interact. energy: -1.232 local terms energy: -144.474177 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -41.437 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -434.065592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.065592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.243648 (E_RNA) where: Base-Base interactions energy: -306.455 where: short stacking energy: -142.738 Base-Backbone interact. energy: -0.125 local terms energy: -127.663850 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -455.233148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.727639 (E_RNA) where: Base-Base interactions energy: -313.380 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.163 local terms energy: -142.184232 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -459.648047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.648047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.901864 (E_RNA) where: Base-Base interactions energy: -323.689 where: short stacking energy: -129.181 Base-Backbone interact. energy: -0.195 local terms energy: -136.017433 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -36.832 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: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -426.075629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.075629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.448126 (E_RNA) where: Base-Base interactions energy: -298.015 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.910 local terms energy: -128.522203 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -393.342831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.342831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.430659 (E_RNA) where: Base-Base interactions energy: -271.568 where: short stacking energy: -116.961 Base-Backbone interact. energy: -0.061 local terms energy: -121.801591 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -35.640 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: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -397.049015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.049015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.500458 (E_RNA) where: Base-Base interactions energy: -276.095 where: short stacking energy: -136.987 Base-Backbone interact. energy: 0.935 local terms energy: -122.340203 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -33.775 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -354.604435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.604435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.728494 (E_RNA) where: Base-Base interactions energy: -242.881 where: short stacking energy: -118.028 Base-Backbone interact. energy: 2.523 local terms energy: -114.371325 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -351.151195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.151195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.950700 (E_RNA) where: Base-Base interactions energy: -238.696 where: short stacking energy: -112.354 Base-Backbone interact. energy: -0.039 local terms energy: -115.215781 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -35.308 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: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -472.303155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.303155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.305516 (E_RNA) where: Base-Base interactions energy: -325.059 where: short stacking energy: -138.467 Base-Backbone interact. energy: -0.562 local terms energy: -146.685102 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -463.862513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.862513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.015074 (E_RNA) where: Base-Base interactions energy: -311.986 where: short stacking energy: -139.768 Base-Backbone interact. energy: -0.423 local terms energy: -151.605522 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -44.074 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: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -451.151540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.151540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.627550 (E_RNA) where: Base-Base interactions energy: -292.887 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.953 local terms energy: -157.787447 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -43.286 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -444.253308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.253308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.612431 (E_RNA) where: Base-Base interactions energy: -301.078 where: short stacking energy: -143.656 Base-Backbone interact. energy: -0.061 local terms energy: -143.473678 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -456.810584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.810584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.136899 (E_RNA) where: Base-Base interactions energy: -318.156 where: short stacking energy: -136.629 Base-Backbone interact. energy: -0.269 local terms energy: -138.711405 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -38.700 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: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -412.660567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.660567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.975728 (E_RNA) where: Base-Base interactions energy: -286.568 where: short stacking energy: -133.970 Base-Backbone interact. energy: -0.235 local terms energy: -126.172769 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -368.210291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.210291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.250005 (E_RNA) where: Base-Base interactions energy: -255.164 where: short stacking energy: -111.714 Base-Backbone interact. energy: -0.217 local terms energy: -112.868623 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -29.386 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -369.701099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.701099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.965187 (E_RNA) where: Base-Base interactions energy: -250.634 where: short stacking energy: -104.314 Base-Backbone interact. energy: -0.304 local terms energy: -119.027964 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -26.315 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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -372.464020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.464020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.924219 (E_RNA) where: Base-Base interactions energy: -241.088 where: short stacking energy: -111.166 Base-Backbone interact. energy: 0.136 local terms energy: -131.972106 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -336.317155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.317155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.673092 (E_RNA) where: Base-Base interactions energy: -224.928 where: short stacking energy: -109.606 Base-Backbone interact. energy: -0.108 local terms energy: -111.636764 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -473.901673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.975794 (E_RNA) where: Base-Base interactions energy: -330.389 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.636 local terms energy: -142.951079 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -459.727017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.727017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.380365 (E_RNA) where: Base-Base interactions energy: -309.885 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.090 local terms energy: -150.405091 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -462.259776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.259776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.809516 (E_RNA) where: Base-Base interactions energy: -317.055 where: short stacking energy: -148.694 Base-Backbone interact. energy: 1.365 local terms energy: -148.119099 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -451.684325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.684325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.800066 (E_RNA) where: Base-Base interactions energy: -318.748 where: short stacking energy: -140.000 Base-Backbone interact. energy: 0.853 local terms energy: -133.905071 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -426.639423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.639423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.095800 (E_RNA) where: Base-Base interactions energy: -289.662 where: short stacking energy: -129.190 Base-Backbone interact. energy: 0.324 local terms energy: -137.757859 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -39.210 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: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -444.450605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.450605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.234393 (E_RNA) where: Base-Base interactions energy: -293.408 where: short stacking energy: -144.480 Base-Backbone interact. energy: -0.632 local terms energy: -151.194778 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -363.470260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.470260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.971913 (E_RNA) where: Base-Base interactions energy: -245.381 where: short stacking energy: -121.526 Base-Backbone interact. energy: -0.817 local terms energy: -117.773970 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -33.361 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -363.198777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.198777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.551633 (E_RNA) where: Base-Base interactions energy: -247.314 where: short stacking energy: -112.242 Base-Backbone interact. energy: -0.351 local terms energy: -115.886149 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -34.993 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: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -357.677168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.677168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.070268 (E_RNA) where: Base-Base interactions energy: -239.549 where: short stacking energy: -124.083 Base-Backbone interact. energy: -0.732 local terms energy: -117.789793 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -361.637787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.637787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.202701 (E_RNA) where: Base-Base interactions energy: -233.881 where: short stacking energy: -111.650 Base-Backbone interact. energy: -0.287 local terms energy: -128.034818 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -32.880 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -471.642691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.642691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.799227 (E_RNA) where: Base-Base interactions energy: -324.736 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.039 local terms energy: -147.023814 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -40.248 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: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -453.650041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.650041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.774685 (E_RNA) where: Base-Base interactions energy: -305.743 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.466 local terms energy: -147.565843 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -42.637 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: 356 Temperature: 1.000000 Total energy: -462.595342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.595342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.870777 (E_RNA) where: Base-Base interactions energy: -336.603 where: short stacking energy: -138.336 Base-Backbone interact. energy: -1.026 local terms energy: -125.241498 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -34.666 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -443.993902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.993902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.804023 (E_RNA) where: Base-Base interactions energy: -304.499 where: short stacking energy: -141.916 Base-Backbone interact. energy: -0.414 local terms energy: -139.891030 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -424.126148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.126148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.465341 (E_RNA) where: Base-Base interactions energy: -293.942 where: short stacking energy: -117.982 Base-Backbone interact. energy: -1.038 local terms energy: -129.485042 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -35.346 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -411.036903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.036903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.145019 (E_RNA) where: Base-Base interactions energy: -271.246 where: short stacking energy: -128.262 Base-Backbone interact. energy: -0.007 local terms energy: -139.892074 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -40.442 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -384.365986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.365986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.490496 (E_RNA) where: Base-Base interactions energy: -269.109 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.093 local terms energy: -115.288518 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -357.216762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.216762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.317785 (E_RNA) where: Base-Base interactions energy: -229.415 where: short stacking energy: -104.988 Base-Backbone interact. energy: -0.291 local terms energy: -127.611256 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -370.098314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.098314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.136194 (E_RNA) where: Base-Base interactions energy: -258.954 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.124 local terms energy: -111.058225 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -347.282904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.282904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.662759 (E_RNA) where: Base-Base interactions energy: -224.941 where: short stacking energy: -104.518 Base-Backbone interact. energy: -0.516 local terms energy: -122.205976 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -33.699 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: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -480.961772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.961772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.973262 (E_RNA) where: Base-Base interactions energy: -324.877 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.720 local terms energy: -155.375947 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -41.667 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: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -465.871606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.871606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.002732 (E_RNA) where: Base-Base interactions energy: -329.275 where: short stacking energy: -141.920 Base-Backbone interact. energy: -0.111 local terms energy: -136.616337 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -458.716733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.716733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.111635 (E_RNA) where: Base-Base interactions energy: -302.654 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.033 local terms energy: -157.424797 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -446.892053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.892053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.344429 (E_RNA) where: Base-Base interactions energy: -308.304 where: short stacking energy: -134.196 Base-Backbone interact. energy: -0.108 local terms energy: -139.932322 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -417.171843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.171843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.711106 (E_RNA) where: Base-Base interactions energy: -288.187 where: short stacking energy: -128.310 Base-Backbone interact. energy: -0.298 local terms energy: -129.225411 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -37.274 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -406.576769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.576769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.665283 (E_RNA) where: Base-Base interactions energy: -278.534 where: short stacking energy: -126.802 Base-Backbone interact. energy: -0.288 local terms energy: -127.843238 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -35.233 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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -377.640287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.640287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.676987 (E_RNA) where: Base-Base interactions energy: -256.729 where: short stacking energy: -125.517 Base-Backbone interact. energy: -0.342 local terms energy: -120.606033 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -376.159730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.159730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.351614 (E_RNA) where: Base-Base interactions energy: -257.480 where: short stacking energy: -106.301 Base-Backbone interact. energy: -0.311 local terms energy: -118.561360 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -352.613029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.613029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.079963 (E_RNA) where: Base-Base interactions energy: -232.364 where: short stacking energy: -112.630 Base-Backbone interact. energy: -0.634 local terms energy: -120.081590 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -343.933831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.933831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.599597 (E_RNA) where: Base-Base interactions energy: -224.836 where: short stacking energy: -104.453 Base-Backbone interact. energy: -0.396 local terms energy: -119.367678 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -461.823114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.823114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.868293 (E_RNA) where: Base-Base interactions energy: -313.650 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.407 local terms energy: -147.811289 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -468.524819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.524819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.623801 (E_RNA) where: Base-Base interactions energy: -321.988 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.056 local terms energy: -146.579454 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -450.535044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.535044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.722342 (E_RNA) where: Base-Base interactions energy: -309.646 where: short stacking energy: -145.858 Base-Backbone interact. energy: 0.143 local terms energy: -141.219183 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -455.499883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.499883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.987785 (E_RNA) where: Base-Base interactions energy: -311.243 where: short stacking energy: -136.768 Base-Backbone interact. energy: 0.784 local terms energy: -147.529083 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -398.936316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.936316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.479915 (E_RNA) where: Base-Base interactions energy: -270.338 where: short stacking energy: -109.580 Base-Backbone interact. energy: -0.330 local terms energy: -128.812415 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -409.604015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.604015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.813278 (E_RNA) where: Base-Base interactions energy: -283.307 where: short stacking energy: -127.075 Base-Backbone interact. energy: 0.031 local terms energy: -126.537933 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -36.941 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -385.867336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.867336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.742225 (E_RNA) where: Base-Base interactions energy: -257.509 where: short stacking energy: -103.715 Base-Backbone interact. energy: 1.047 local terms energy: -130.280503 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -375.589788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.589788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.927356 (E_RNA) where: Base-Base interactions energy: -239.694 where: short stacking energy: -104.320 Base-Backbone interact. energy: -0.139 local terms energy: -136.094244 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -37.038 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: 358 Temperature: 1.300000 Total energy: -354.160019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.160019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.458892 (E_RNA) where: Base-Base interactions energy: -236.214 where: short stacking energy: -101.368 Base-Backbone interact. energy: -0.853 local terms energy: -118.391847 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -341.552968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.552968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.010300 (E_RNA) where: Base-Base interactions energy: -220.577 where: short stacking energy: -107.399 Base-Backbone interact. energy: -0.239 local terms energy: -121.193948 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -463.272964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.272964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.883831 (E_RNA) where: Base-Base interactions energy: -320.755 where: short stacking energy: -132.828 Base-Backbone interact. energy: -0.810 local terms energy: -142.319415 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -470.918331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.918331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.049213 (E_RNA) where: Base-Base interactions energy: -324.833 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.383 local terms energy: -145.832882 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -40.882 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: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -444.860256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.860256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.285375 (E_RNA) where: Base-Base interactions energy: -300.653 where: short stacking energy: -144.492 Base-Backbone interact. energy: -0.245 local terms energy: -144.388027 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -44.020 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -429.348833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.348833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.508159 (E_RNA) where: Base-Base interactions energy: -297.444 where: short stacking energy: -126.582 Base-Backbone interact. energy: -0.786 local terms energy: -131.278598 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -420.497530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.497530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.341397 (E_RNA) where: Base-Base interactions energy: -282.654 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.667 local terms energy: -139.020429 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -397.646303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.646303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.032417 (E_RNA) where: Base-Base interactions energy: -264.491 where: short stacking energy: -125.238 Base-Backbone interact. energy: -0.085 local terms energy: -133.457141 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -411.940314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.940314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.079721 (E_RNA) where: Base-Base interactions energy: -282.981 where: short stacking energy: -124.076 Base-Backbone interact. energy: -0.133 local terms energy: -128.965624 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -37.217 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: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -378.557097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.557097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.799471 (E_RNA) where: Base-Base interactions energy: -244.792 where: short stacking energy: -114.844 Base-Backbone interact. energy: 0.353 local terms energy: -134.360286 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -385.424073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.424073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.822942 (E_RNA) where: Base-Base interactions energy: -262.379 where: short stacking energy: -130.973 Base-Backbone interact. energy: -0.047 local terms energy: -123.397073 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -37.476 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: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -353.800512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.800512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.930504 (E_RNA) where: Base-Base interactions energy: -251.204 where: short stacking energy: -121.595 Base-Backbone interact. energy: -0.350 local terms energy: -102.376028 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -35.441 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: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -473.564656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.564656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.975711 (E_RNA) where: Base-Base interactions energy: -333.860 where: short stacking energy: -139.362 Base-Backbone interact. energy: -1.014 local terms energy: -139.101412 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -38.635 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -472.139540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.139540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.200453 (E_RNA) where: Base-Base interactions energy: -325.243 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.511 local terms energy: -146.445861 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -39.688 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: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -450.917646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.917646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.947392 (E_RNA) where: Base-Base interactions energy: -311.142 where: short stacking energy: -140.546 Base-Backbone interact. energy: -0.126 local terms energy: -139.679506 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -440.405962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.405962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.563907 (E_RNA) where: Base-Base interactions energy: -300.860 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.529 local terms energy: -139.174837 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -428.742339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.742339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.371750 (E_RNA) where: Base-Base interactions energy: -302.840 where: short stacking energy: -125.731 Base-Backbone interact. energy: -0.917 local terms energy: -126.614254 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -382.131184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.131184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.554359 (E_RNA) where: Base-Base interactions energy: -252.680 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.139 local terms energy: -129.736179 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -35.904 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: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -376.559776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.559776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.907409 (E_RNA) where: Base-Base interactions energy: -245.138 where: short stacking energy: -100.723 Base-Backbone interact. energy: -1.097 local terms energy: -131.672356 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -397.012372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.012372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.110612 (E_RNA) where: Base-Base interactions energy: -259.979 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.299 local terms energy: -136.833225 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -369.864353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.864353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.518084 (E_RNA) where: Base-Base interactions energy: -255.765 where: short stacking energy: -116.448 Base-Backbone interact. energy: -0.268 local terms energy: -114.485446 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -346.522992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.522992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.165703 (E_RNA) where: Base-Base interactions energy: -231.686 where: short stacking energy: -103.502 Base-Backbone interact. energy: -0.196 local terms energy: -115.283418 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -467.409377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.409377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.481802 (E_RNA) where: Base-Base interactions energy: -325.726 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.395 local terms energy: -141.360355 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -478.649589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.649589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.678218 (E_RNA) where: Base-Base interactions energy: -324.780 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.346 local terms energy: -153.552655 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -43.222 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: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -439.532546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.532546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.763712 (E_RNA) where: Base-Base interactions energy: -294.155 where: short stacking energy: -142.923 Base-Backbone interact. energy: -0.661 local terms energy: -144.947624 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -43.641 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -428.404434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.404434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.696193 (E_RNA) where: Base-Base interactions energy: -294.829 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.078 local terms energy: -133.789304 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -42.681 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -438.821695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.821695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.187441 (E_RNA) where: Base-Base interactions energy: -302.000 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.834 local terms energy: -136.353385 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -43.833 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: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -388.813694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.813694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.014241 (E_RNA) where: Base-Base interactions energy: -265.090 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.825 local terms energy: -123.099180 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -35.219 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: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -404.789521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.789521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.135564 (E_RNA) where: Base-Base interactions energy: -272.913 where: short stacking energy: -129.491 Base-Backbone interact. energy: -0.094 local terms energy: -132.128643 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -383.717249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.717249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.457048 (E_RNA) where: Base-Base interactions energy: -245.493 where: short stacking energy: -128.313 Base-Backbone interact. energy: -0.475 local terms energy: -138.488710 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -355.055665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.055665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.633470 (E_RNA) where: Base-Base interactions energy: -242.778 where: short stacking energy: -104.222 Base-Backbone interact. energy: -0.046 local terms energy: -112.808834 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -360.754548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.754548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.177591 (E_RNA) where: Base-Base interactions energy: -246.303 where: short stacking energy: -108.706 Base-Backbone interact. energy: -0.401 local terms energy: -114.473355 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -31.516 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -479.704716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.704716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.750504 (E_RNA) where: Base-Base interactions energy: -335.456 where: short stacking energy: -145.528 Base-Backbone interact. energy: -0.383 local terms energy: -143.911992 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -464.352486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.352486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.377107 (E_RNA) where: Base-Base interactions energy: -325.048 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.312 local terms energy: -139.017826 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -39.977 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -457.798253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.798253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.043928 (E_RNA) where: Base-Base interactions energy: -310.439 where: short stacking energy: -146.262 Base-Backbone interact. energy: -0.007 local terms energy: -147.598489 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -45.495 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -447.552312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.552312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.106727 (E_RNA) where: Base-Base interactions energy: -305.005 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.539 local terms energy: -142.563463 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -45.273 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -433.017848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.017848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.393591 (E_RNA) where: Base-Base interactions energy: -301.253 where: short stacking energy: -134.782 Base-Backbone interact. energy: -0.804 local terms energy: -131.337066 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -42.143 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -390.405577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.821367 (E_RNA) where: Base-Base interactions energy: -263.995 where: short stacking energy: -117.211 Base-Backbone interact. energy: 0.490 local terms energy: -128.316029 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 1.416 (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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -391.355866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.355866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.503035 (E_RNA) where: Base-Base interactions energy: -275.410 where: short stacking energy: -120.975 Base-Backbone interact. energy: -0.469 local terms energy: -115.623529 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -32.328 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -370.061724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.061724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.309532 (E_RNA) where: Base-Base interactions energy: -255.258 where: short stacking energy: -116.155 Base-Backbone interact. energy: -0.108 local terms energy: -114.943389 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -37.265 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: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -326.190814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.190814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.868869 (E_RNA) where: Base-Base interactions energy: -205.981 where: short stacking energy: -92.777 Base-Backbone interact. energy: -0.507 local terms energy: -120.380474 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -361.145789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.145789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.683517 (E_RNA) where: Base-Base interactions energy: -244.715 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.081 local terms energy: -116.887476 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -476.953293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.953293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.172876 (E_RNA) where: Base-Base interactions energy: -322.822 where: short stacking energy: -134.354 Base-Backbone interact. energy: -1.034 local terms energy: -153.316813 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -41.265 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: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -471.124682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.124682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.232417 (E_RNA) where: Base-Base interactions energy: -332.489 where: short stacking energy: -143.790 Base-Backbone interact. energy: 0.679 local terms energy: -139.422377 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -37.617 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: 363 Temperature: 1.000000 Total energy: -458.609246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.609246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.129342 (E_RNA) where: Base-Base interactions energy: -311.025 where: short stacking energy: -144.579 Base-Backbone interact. energy: -0.175 local terms energy: -148.929251 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -441.334443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.334443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.445548 (E_RNA) where: Base-Base interactions energy: -305.077 where: short stacking energy: -135.509 Base-Backbone interact. energy: -0.149 local terms energy: -138.219645 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.000 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: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -429.997575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.997575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.184648 (E_RNA) where: Base-Base interactions energy: -285.421 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.063 local terms energy: -144.701269 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -41.853 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: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -387.528863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.528863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.794265 (E_RNA) where: Base-Base interactions energy: -259.836 where: short stacking energy: -95.857 Base-Backbone interact. energy: -0.392 local terms energy: -127.567174 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -28.498 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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -409.124065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.124065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.036979 (E_RNA) where: Base-Base interactions energy: -290.273 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.007 local terms energy: -119.756606 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -414.021471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.021471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.230557 (E_RNA) where: Base-Base interactions energy: -291.223 where: short stacking energy: -132.311 Base-Backbone interact. energy: -1.159 local terms energy: -121.848487 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -40.724 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: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -349.551445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.551445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.470298 (E_RNA) where: Base-Base interactions energy: -225.006 where: short stacking energy: -109.278 Base-Backbone interact. energy: -0.194 local terms energy: -125.270598 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -348.166645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.166645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.557608 (E_RNA) where: Base-Base interactions energy: -220.253 where: short stacking energy: -98.944 Base-Backbone interact. energy: 0.180 local terms energy: -129.484649 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -485.922141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.922141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.282526 (E_RNA) where: Base-Base interactions energy: -334.955 where: short stacking energy: -145.813 Base-Backbone interact. energy: -1.288 local terms energy: -150.039558 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -42.428 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: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -478.805224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.805224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.930963 (E_RNA) where: Base-Base interactions energy: -329.344 where: short stacking energy: -137.860 Base-Backbone interact. energy: -0.341 local terms energy: -149.245194 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -39.335 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: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -452.462572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.462572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.901945 (E_RNA) where: Base-Base interactions energy: -311.255 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.154 local terms energy: -141.492903 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -453.487906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.487906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.510527 (E_RNA) where: Base-Base interactions energy: -311.437 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.287 local terms energy: -143.785802 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -434.631617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.631617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.821812 (E_RNA) where: Base-Base interactions energy: -291.252 where: short stacking energy: -145.455 Base-Backbone interact. energy: -0.461 local terms energy: -143.108462 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -397.648706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.648706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.862912 (E_RNA) where: Base-Base interactions energy: -261.515 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.267 local terms energy: -136.080771 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -34.584 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -414.890295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.890295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.349089 (E_RNA) where: Base-Base interactions energy: -280.412 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.731 local terms energy: -136.205453 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -40.993 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: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -382.631233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.631233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.501179 (E_RNA) where: Base-Base interactions energy: -267.396 where: short stacking energy: -125.634 Base-Backbone interact. energy: -0.313 local terms energy: -115.792164 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.870 (S_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: 364 Temperature: 1.300000 Total energy: -363.917955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.917955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.161459 (E_RNA) where: Base-Base interactions energy: -249.326 where: short stacking energy: -107.053 Base-Backbone interact. energy: 0.818 local terms energy: -115.653625 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -366.435951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.435951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.462621 (E_RNA) where: Base-Base interactions energy: -247.734 where: short stacking energy: -104.573 Base-Backbone interact. energy: 1.029 local terms energy: -119.758176 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -35.565 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: 365 Temperature: 0.900000 Total energy: -485.713085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.713085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.954465 (E_RNA) where: Base-Base interactions energy: -336.717 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.093 local terms energy: -149.144786 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -41.117 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: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -457.974335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.974335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.013685 (E_RNA) where: Base-Base interactions energy: -307.582 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.321 local terms energy: -150.110369 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -42.354 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -456.053310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.053310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.147415 (E_RNA) where: Base-Base interactions energy: -314.355 where: short stacking energy: -131.597 Base-Backbone interact. energy: -0.084 local terms energy: -141.708336 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -447.130490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.130490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.353095 (E_RNA) where: Base-Base interactions energy: -303.072 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.425 local terms energy: -143.856054 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -44.467 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: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -441.952319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.952319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.242010 (E_RNA) where: Base-Base interactions energy: -307.841 where: short stacking energy: -132.452 Base-Backbone interact. energy: -0.228 local terms energy: -134.172379 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -417.778424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.778424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.853196 (E_RNA) where: Base-Base interactions energy: -283.272 where: short stacking energy: -136.020 Base-Backbone interact. energy: -0.428 local terms energy: -134.153286 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -40.035 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -374.866640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.866640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.930613 (E_RNA) where: Base-Base interactions energy: -254.173 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.285 local terms energy: -120.472585 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -32.564 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -376.885293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.885293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.537311 (E_RNA) where: Base-Base interactions energy: -252.396 where: short stacking energy: -111.784 Base-Backbone interact. energy: -0.053 local terms energy: -126.089064 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -342.764902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.764902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.951686 (E_RNA) where: Base-Base interactions energy: -220.014 where: short stacking energy: -108.220 Base-Backbone interact. energy: -0.377 local terms energy: -122.561042 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -31.611 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: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -341.313133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.313133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.980928 (E_RNA) where: Base-Base interactions energy: -229.660 where: short stacking energy: -111.703 Base-Backbone interact. energy: -0.063 local terms energy: -112.257840 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -474.512525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.512525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.732187 (E_RNA) where: Base-Base interactions energy: -325.108 where: short stacking energy: -132.159 Base-Backbone interact. energy: -1.117 local terms energy: -148.506989 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -39.581 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -458.143320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.143320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.350337 (E_RNA) where: Base-Base interactions energy: -310.129 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.219 local terms energy: -148.001882 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -463.347996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.347996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.670272 (E_RNA) where: Base-Base interactions energy: -321.045 where: short stacking energy: -137.110 Base-Backbone interact. energy: -1.445 local terms energy: -141.180169 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -37.386 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -444.879869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.879869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.288711 (E_RNA) where: Base-Base interactions energy: -314.635 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.971 local terms energy: -129.683272 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -40.215 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: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -442.122853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.122853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.169943 (E_RNA) where: Base-Base interactions energy: -304.017 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.358 local terms energy: -137.794662 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -43.571 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -401.199953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.199953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.266651 (E_RNA) where: Base-Base interactions energy: -274.780 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.006 local terms energy: -126.480544 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -402.312740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.312740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.389604 (E_RNA) where: Base-Base interactions energy: -277.024 where: short stacking energy: -120.606 Base-Backbone interact. energy: -0.434 local terms energy: -124.932189 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -34.227 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: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -374.574724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.574724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.129288 (E_RNA) where: Base-Base interactions energy: -246.131 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.830 local terms energy: -129.168667 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -399.429971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.429971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.445101 (E_RNA) where: Base-Base interactions energy: -273.004 where: short stacking energy: -126.649 Base-Backbone interact. energy: -1.138 local terms energy: -125.303721 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -34.947 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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -344.731348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.731348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.018759 (E_RNA) where: Base-Base interactions energy: -230.701 where: short stacking energy: -100.827 Base-Backbone interact. energy: -0.749 local terms energy: -113.569343 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -28.898 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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -478.540895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.540895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.729746 (E_RNA) where: Base-Base interactions energy: -330.998 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.338 local terms energy: -147.393800 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -459.159522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.159522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.520737 (E_RNA) where: Base-Base interactions energy: -310.676 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.043 local terms energy: -148.801290 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -476.291298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.291298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.512075 (E_RNA) where: Base-Base interactions energy: -328.128 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.106 local terms energy: -148.277338 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -444.826069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.826069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.932975 (E_RNA) where: Base-Base interactions energy: -304.885 where: short stacking energy: -133.023 Base-Backbone interact. energy: -0.278 local terms energy: -139.770196 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -39.284 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -420.488210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.488210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.670699 (E_RNA) where: Base-Base interactions energy: -284.545 where: short stacking energy: -135.586 Base-Backbone interact. energy: 0.843 local terms energy: -136.969075 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -42.614 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: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -409.670667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.670667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.248667 (E_RNA) where: Base-Base interactions energy: -277.414 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.118 local terms energy: -132.717190 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -399.072199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.072199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.744679 (E_RNA) where: Base-Base interactions energy: -271.806 where: short stacking energy: -115.202 Base-Backbone interact. energy: -0.523 local terms energy: -127.415493 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -404.126897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.126897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.587223 (E_RNA) where: Base-Base interactions energy: -276.724 where: short stacking energy: -135.608 Base-Backbone interact. energy: -1.511 local terms energy: -126.352868 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -357.750659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.750659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.089668 (E_RNA) where: Base-Base interactions energy: -253.130 where: short stacking energy: -99.106 Base-Backbone interact. energy: 2.372 local terms energy: -107.331293 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -27.045 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: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -331.233914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.233914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.755999 (E_RNA) where: Base-Base interactions energy: -227.437 where: short stacking energy: -103.746 Base-Backbone interact. energy: -0.313 local terms energy: -104.006612 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -25.510 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -480.860615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.860615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.951772 (E_RNA) where: Base-Base interactions energy: -332.693 where: short stacking energy: -142.190 Base-Backbone interact. energy: -0.611 local terms energy: -147.647045 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -460.271522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.271522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.511521 (E_RNA) where: Base-Base interactions energy: -306.723 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.002 local terms energy: -153.786410 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -47.644 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -455.004780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.004780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.431630 (E_RNA) where: Base-Base interactions energy: -323.457 where: short stacking energy: -138.020 Base-Backbone interact. energy: -0.092 local terms energy: -131.883264 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -37.903 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: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -453.164598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.164598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.318858 (E_RNA) where: Base-Base interactions energy: -303.512 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.106 local terms energy: -149.700407 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -40.562 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -431.032626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.032626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.203729 (E_RNA) where: Base-Base interactions energy: -299.437 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.018 local terms energy: -131.749453 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -420.326308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.326308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.525953 (E_RNA) where: Base-Base interactions energy: -299.185 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.019 local terms energy: -121.322412 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -41.333 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: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -385.067007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.067007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.287330 (E_RNA) where: Base-Base interactions energy: -253.835 where: short stacking energy: -124.248 Base-Backbone interact. energy: -0.624 local terms energy: -130.828055 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -387.121159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.121159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.434121 (E_RNA) where: Base-Base interactions energy: -265.177 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.746 local terms energy: -121.510975 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -375.919654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.919654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.231181 (E_RNA) where: Base-Base interactions energy: -251.201 where: short stacking energy: -111.587 Base-Backbone interact. energy: 0.428 local terms energy: -125.457947 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -35.107 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: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -343.534108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.534108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.716428 (E_RNA) where: Base-Base interactions energy: -221.933 where: short stacking energy: -101.682 Base-Backbone interact. energy: -0.952 local terms energy: -123.831379 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -27.429 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: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -481.724579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.724579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.778469 (E_RNA) where: Base-Base interactions energy: -333.713 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.438 local terms energy: -147.627101 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -41.444 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: 369 Temperature: 0.950000 Total energy: -460.873636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.873636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.694968 (E_RNA) where: Base-Base interactions energy: -306.332 where: short stacking energy: -136.791 Base-Backbone interact. energy: 0.122 local terms energy: -155.484451 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -44.529 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: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -456.518831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.518831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.683683 (E_RNA) where: Base-Base interactions energy: -316.269 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.578 local terms energy: -139.837011 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -37.871 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -447.120656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.120656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.200074 (E_RNA) where: Base-Base interactions energy: -319.835 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.214 local terms energy: -127.151153 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -36.502 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: 369 Temperature: 1.100000 Total energy: -417.326095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.326095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.507748 (E_RNA) where: Base-Base interactions energy: -284.139 where: short stacking energy: -126.602 Base-Backbone interact. energy: 0.335 local terms energy: -133.704298 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -38.363 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: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -417.244269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.244269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.474364 (E_RNA) where: Base-Base interactions energy: -276.910 where: short stacking energy: -127.864 Base-Backbone interact. energy: -0.017 local terms energy: -140.548114 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -39.460 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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -366.265238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.265238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.452871 (E_RNA) where: Base-Base interactions energy: -243.006 where: short stacking energy: -121.967 Base-Backbone interact. energy: -0.083 local terms energy: -123.363996 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -33.763 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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -382.339022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.339022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.430503 (E_RNA) where: Base-Base interactions energy: -271.860 where: short stacking energy: -120.370 Base-Backbone interact. energy: -0.554 local terms energy: -110.016874 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -379.135827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.135827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.601643 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -112.368 Base-Backbone interact. energy: -0.511 local terms energy: -123.062349 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -336.420506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.420506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.862643 (E_RNA) where: Base-Base interactions energy: -228.723 where: short stacking energy: -99.082 Base-Backbone interact. energy: -0.479 local terms energy: -108.660175 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -479.518623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.518623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.652643 (E_RNA) where: Base-Base interactions energy: -332.213 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.739 local terms energy: -147.700886 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -44.530 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: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -464.622667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.622667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.670142 (E_RNA) where: Base-Base interactions energy: -325.335 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.295 local terms energy: -139.039877 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -465.068541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.068541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.198796 (E_RNA) where: Base-Base interactions energy: -326.544 where: short stacking energy: -144.620 Base-Backbone interact. energy: -0.035 local terms energy: -138.620017 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -437.951231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.951231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.966270 (E_RNA) where: Base-Base interactions energy: -304.135 where: short stacking energy: -129.319 Base-Backbone interact. energy: -0.015 local terms energy: -133.815762 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -441.673210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.092679 (E_RNA) where: Base-Base interactions energy: -302.342 where: short stacking energy: -128.839 Base-Backbone interact. energy: -0.101 local terms energy: -139.650588 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -398.404602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.404602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.799797 (E_RNA) where: Base-Base interactions energy: -269.409 where: short stacking energy: -119.465 Base-Backbone interact. energy: 0.330 local terms energy: -129.720512 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -32.056 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: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -382.632899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.632899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.859135 (E_RNA) where: Base-Base interactions energy: -256.051 where: short stacking energy: -121.800 Base-Backbone interact. energy: -0.239 local terms energy: -126.568307 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -377.121431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.121431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.058432 (E_RNA) where: Base-Base interactions energy: -252.116 where: short stacking energy: -110.221 Base-Backbone interact. energy: -0.847 local terms energy: -125.096133 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -359.495586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.495586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.575588 (E_RNA) where: Base-Base interactions energy: -230.766 where: short stacking energy: -107.022 Base-Backbone interact. energy: -0.092 local terms energy: -131.717260 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -373.464386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.464386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.378718 (E_RNA) where: Base-Base interactions energy: -251.229 where: short stacking energy: -116.588 Base-Backbone interact. energy: 0.381 local terms energy: -123.530986 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -468.648421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.648421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.371071 (E_RNA) where: Base-Base interactions energy: -324.894 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.631 local terms energy: -143.846633 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -45.413 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -475.431901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.431901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.450392 (E_RNA) where: Base-Base interactions energy: -327.995 where: short stacking energy: -140.523 Base-Backbone interact. energy: 0.133 local terms energy: -147.588186 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -458.572215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.572215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.776218 (E_RNA) where: Base-Base interactions energy: -324.739 where: short stacking energy: -139.372 Base-Backbone interact. energy: -0.480 local terms energy: -133.556763 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -39.345 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: 371 Temperature: 1.050000 Total energy: -436.870833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.870833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.163548 (E_RNA) where: Base-Base interactions energy: -302.524 where: short stacking energy: -128.092 Base-Backbone interact. energy: -1.456 local terms energy: -133.183547 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -38.107 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: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -444.519017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.519017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.818748 (E_RNA) where: Base-Base interactions energy: -312.730 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.509 local terms energy: -131.580236 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -41.462 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: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -410.991675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.991675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.235857 (E_RNA) where: Base-Base interactions energy: -282.208 where: short stacking energy: -131.402 Base-Backbone interact. energy: -0.524 local terms energy: -128.503904 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -38.060 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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -401.624906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.624906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.714389 (E_RNA) where: Base-Base interactions energy: -264.303 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.226 local terms energy: -137.186083 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -361.556125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.556125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.002263 (E_RNA) where: Base-Base interactions energy: -249.759 where: short stacking energy: -112.999 Base-Backbone interact. energy: -0.317 local terms energy: -111.926853 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -370.212347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.212347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.793731 (E_RNA) where: Base-Base interactions energy: -248.934 where: short stacking energy: -109.001 Base-Backbone interact. energy: -0.486 local terms energy: -121.373891 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -359.021565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.021565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.197264 (E_RNA) where: Base-Base interactions energy: -249.770 where: short stacking energy: -106.019 Base-Backbone interact. energy: -1.074 local terms energy: -108.353042 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -30.472 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -477.200479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.200479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.209511 (E_RNA) where: Base-Base interactions energy: -334.618 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.248 local terms energy: -142.343283 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -40.285 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -462.262845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.262845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.385602 (E_RNA) where: Base-Base interactions energy: -318.661 where: short stacking energy: -139.513 Base-Backbone interact. energy: -0.039 local terms energy: -144.685491 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -457.116693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.116693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.256851 (E_RNA) where: Base-Base interactions energy: -321.351 where: short stacking energy: -127.598 Base-Backbone interact. energy: -0.972 local terms energy: -134.933657 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -38.338 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -447.295350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.295350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.571938 (E_RNA) where: Base-Base interactions energy: -326.469 where: short stacking energy: -138.255 Base-Backbone interact. energy: -0.488 local terms energy: -122.614962 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -437.029286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.029286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.248426 (E_RNA) where: Base-Base interactions energy: -297.347 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.561 local terms energy: -139.340281 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -45.764 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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -396.178825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.178825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.593427 (E_RNA) where: Base-Base interactions energy: -270.817 where: short stacking energy: -125.768 Base-Backbone interact. energy: -0.736 local terms energy: -125.040529 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -410.874291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.874291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.282166 (E_RNA) where: Base-Base interactions energy: -271.762 where: short stacking energy: -120.354 Base-Backbone interact. energy: -0.006 local terms energy: -139.514213 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -353.840601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.840601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.891399 (E_RNA) where: Base-Base interactions energy: -239.437 where: short stacking energy: -99.701 Base-Backbone interact. energy: -0.765 local terms energy: -113.689693 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -348.371151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.371151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.809074 (E_RNA) where: Base-Base interactions energy: -239.101 where: short stacking energy: -114.485 Base-Backbone interact. energy: -0.149 local terms energy: -109.559033 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -332.070006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.153210 (E_RNA) where: Base-Base interactions energy: -227.017 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.615 local terms energy: -104.521070 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -25.067 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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -476.095009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.095009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.193710 (E_RNA) where: Base-Base interactions energy: -326.884 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.888 local terms energy: -148.422148 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -467.103650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.103650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.391543 (E_RNA) where: Base-Base interactions energy: -321.687 where: short stacking energy: -139.460 Base-Backbone interact. energy: -0.770 local terms energy: -144.934688 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -39.145 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: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -463.717246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.717246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.790408 (E_RNA) where: Base-Base interactions energy: -322.420 where: short stacking energy: -147.628 Base-Backbone interact. energy: -0.300 local terms energy: -142.070518 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -458.925437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.925437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.984711 (E_RNA) where: Base-Base interactions energy: -310.421 where: short stacking energy: -137.706 Base-Backbone interact. energy: -0.089 local terms energy: -148.474821 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -432.474853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.474853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.175132 (E_RNA) where: Base-Base interactions energy: -289.822 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.361 local terms energy: -142.992346 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -403.983745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.983745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.291003 (E_RNA) where: Base-Base interactions energy: -283.027 where: short stacking energy: -122.425 Base-Backbone interact. energy: -0.076 local terms energy: -121.187600 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -39.499 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -381.201389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.201389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.361260 (E_RNA) where: Base-Base interactions energy: -258.649 where: short stacking energy: -119.186 Base-Backbone interact. energy: -0.083 local terms energy: -122.629032 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -33.384 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: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -383.914146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.914146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.369110 (E_RNA) where: Base-Base interactions energy: -254.883 where: short stacking energy: -120.025 Base-Backbone interact. energy: -0.659 local terms energy: -128.827202 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -352.803264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.803264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.196826 (E_RNA) where: Base-Base interactions energy: -246.388 where: short stacking energy: -114.258 Base-Backbone interact. energy: 0.741 local terms energy: -107.550554 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -360.206743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.206743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.875750 (E_RNA) where: Base-Base interactions energy: -242.823 where: short stacking energy: -114.949 Base-Backbone interact. energy: -0.232 local terms energy: -117.820808 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -467.136248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.136248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.157953 (E_RNA) where: Base-Base interactions energy: -333.629 where: short stacking energy: -146.383 Base-Backbone interact. energy: -0.545 local terms energy: -132.984226 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -469.752377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.752377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.211800 (E_RNA) where: Base-Base interactions energy: -324.144 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.215 local terms energy: -145.853007 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -463.081849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.081849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.333540 (E_RNA) where: Base-Base interactions energy: -324.143 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.004 local terms energy: -140.186554 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -442.239624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.239624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.388013 (E_RNA) where: Base-Base interactions energy: -293.960 where: short stacking energy: -141.236 Base-Backbone interact. energy: 0.086 local terms energy: -148.513856 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -437.283761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.283761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.510381 (E_RNA) where: Base-Base interactions energy: -284.358 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.576 local terms energy: -152.576551 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -45.375 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: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -418.076025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.076025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.250515 (E_RNA) where: Base-Base interactions energy: -292.174 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.043 local terms energy: -128.033303 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -41.102 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: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -381.325598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.325598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.631874 (E_RNA) where: Base-Base interactions energy: -250.752 where: short stacking energy: -124.233 Base-Backbone interact. energy: 0.175 local terms energy: -131.054647 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -36.661 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: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -375.034621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.034621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.331312 (E_RNA) where: Base-Base interactions energy: -261.520 where: short stacking energy: -111.577 Base-Backbone interact. energy: -0.751 local terms energy: -114.060049 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -340.222015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.222015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.726182 (E_RNA) where: Base-Base interactions energy: -220.498 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.300 local terms energy: -119.928843 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -25.990 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: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -337.248112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.248112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.264575 (E_RNA) where: Base-Base interactions energy: -222.109 where: short stacking energy: -103.139 Base-Backbone interact. energy: -0.685 local terms energy: -115.470208 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -471.365091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.365091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.632287 (E_RNA) where: Base-Base interactions energy: -322.496 where: short stacking energy: -134.320 Base-Backbone interact. energy: 0.648 local terms energy: -149.784304 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -469.326065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.326065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.410926 (E_RNA) where: Base-Base interactions energy: -329.351 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.004 local terms energy: -142.055779 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -463.460654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.460654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.608380 (E_RNA) where: Base-Base interactions energy: -320.576 where: short stacking energy: -137.014 Base-Backbone interact. energy: -0.182 local terms energy: -142.850468 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -445.152172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.152172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.375881 (E_RNA) where: Base-Base interactions energy: -307.115 where: short stacking energy: -148.136 Base-Backbone interact. energy: 1.507 local terms energy: -139.768076 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -422.844878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.844878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.844878 (E_RNA) where: Base-Base interactions energy: -282.849 where: short stacking energy: -124.997 Base-Backbone interact. energy: -0.431 local terms energy: -139.564535 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -434.100331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.100331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.997203 (E_RNA) where: Base-Base interactions energy: -305.340 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.054 local terms energy: -131.602668 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -383.779071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.779071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.954861 (E_RNA) where: Base-Base interactions energy: -242.438 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.590 local terms energy: -140.926379 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -38.075 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: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -355.224813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.224813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.905178 (E_RNA) where: Base-Base interactions energy: -250.200 where: short stacking energy: -114.442 Base-Backbone interact. energy: -0.260 local terms energy: -107.445427 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -26.817 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -353.428833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.428833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.794380 (E_RNA) where: Base-Base interactions energy: -235.803 where: short stacking energy: -101.992 Base-Backbone interact. energy: -0.946 local terms energy: -118.045353 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -375.565443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.565443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.502158 (E_RNA) where: Base-Base interactions energy: -255.690 where: short stacking energy: -110.363 Base-Backbone interact. energy: -0.112 local terms energy: -120.700809 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -478.587239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.587239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.764620 (E_RNA) where: Base-Base interactions energy: -335.383 where: short stacking energy: -149.868 Base-Backbone interact. energy: 0.565 local terms energy: -143.946353 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -452.666171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.666171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.925940 (E_RNA) where: Base-Base interactions energy: -304.253 where: short stacking energy: -139.184 Base-Backbone interact. energy: -0.248 local terms energy: -148.424702 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -40.914 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -449.835697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.835697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.054185 (E_RNA) where: Base-Base interactions energy: -296.417 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.002 local terms energy: -153.635962 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -45.711 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: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -455.740627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.740627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.759799 (E_RNA) where: Base-Base interactions energy: -312.789 where: short stacking energy: -131.564 Base-Backbone interact. energy: -0.423 local terms energy: -142.547970 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -38.067 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: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -431.520467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.520467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.778283 (E_RNA) where: Base-Base interactions energy: -307.219 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.323 local terms energy: -124.236470 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -32.586 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: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -432.586869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.586869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.710841 (E_RNA) where: Base-Base interactions energy: -292.868 where: short stacking energy: -127.885 Base-Backbone interact. energy: -0.155 local terms energy: -139.687571 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -371.035846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.035846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.247246 (E_RNA) where: Base-Base interactions energy: -252.662 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.430 local terms energy: -118.154920 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -36.296 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -365.125919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.125919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.334898 (E_RNA) where: Base-Base interactions energy: -243.387 where: short stacking energy: -100.940 Base-Backbone interact. energy: -0.740 local terms energy: -121.207979 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -32.674 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: 376 Temperature: 1.300000 Total energy: -374.567367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.567367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.697475 (E_RNA) where: Base-Base interactions energy: -258.269 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.257 local terms energy: -117.171241 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -36.158 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -349.015936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.015936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.205424 (E_RNA) where: Base-Base interactions energy: -239.616 where: short stacking energy: -109.145 Base-Backbone interact. energy: 1.469 local terms energy: -111.058280 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -27.237 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: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -480.171845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.171845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.343826 (E_RNA) where: Base-Base interactions energy: -324.898 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.942 local terms energy: -154.503547 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -462.106228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.106228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.159699 (E_RNA) where: Base-Base interactions energy: -317.397 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.281 local terms energy: -144.482418 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -46.702 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -455.029573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.029573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.451104 (E_RNA) where: Base-Base interactions energy: -302.556 where: short stacking energy: -136.930 Base-Backbone interact. energy: -0.063 local terms energy: -154.831922 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -439.196786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.196786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.340271 (E_RNA) where: Base-Base interactions energy: -309.261 where: short stacking energy: -134.266 Base-Backbone interact. energy: -1.172 local terms energy: -128.907161 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -440.665946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.665946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.069778 (E_RNA) where: Base-Base interactions energy: -311.774 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.154 local terms energy: -129.141969 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -39.632 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -401.363676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.363676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.505933 (E_RNA) where: Base-Base interactions energy: -262.718 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.074 local terms energy: -138.714485 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -39.668 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -418.997064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.997064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.302996 (E_RNA) where: Base-Base interactions energy: -292.811 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.719 local terms energy: -125.772587 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -38.225 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: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -370.187440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.187440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.839465 (E_RNA) where: Base-Base interactions energy: -251.056 where: short stacking energy: -110.427 Base-Backbone interact. energy: -0.324 local terms energy: -119.459108 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -372.510523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.510523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.976372 (E_RNA) where: Base-Base interactions energy: -248.406 where: short stacking energy: -119.602 Base-Backbone interact. energy: -0.927 local terms energy: -124.643284 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -345.325706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.325706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.528000 (E_RNA) where: Base-Base interactions energy: -235.271 where: short stacking energy: -115.019 Base-Backbone interact. energy: -0.429 local terms energy: -109.827854 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -473.817451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.817451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.943822 (E_RNA) where: Base-Base interactions energy: -317.350 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.095 local terms energy: -156.499281 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.762 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: 378 Temperature: 0.950000 Total energy: -467.184073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.184073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.556491 (E_RNA) where: Base-Base interactions energy: -315.840 where: short stacking energy: -140.828 Base-Backbone interact. energy: -0.316 local terms energy: -151.400560 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -38.886 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: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -447.718665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.718665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.714633 (E_RNA) where: Base-Base interactions energy: -306.442 where: short stacking energy: -130.679 Base-Backbone interact. energy: -0.994 local terms energy: -142.278382 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -450.527587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.527587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.628834 (E_RNA) where: Base-Base interactions energy: -307.992 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.227 local terms energy: -144.409910 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -436.331191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.331191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.534889 (E_RNA) where: Base-Base interactions energy: -298.034 where: short stacking energy: -117.565 Base-Backbone interact. energy: -0.228 local terms energy: -138.272552 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -37.687 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: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -383.855880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.855880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.233252 (E_RNA) where: Base-Base interactions energy: -259.467 where: short stacking energy: -119.067 Base-Backbone interact. energy: -0.111 local terms energy: -124.655133 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -28.810 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -406.236663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.236663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.611838 (E_RNA) where: Base-Base interactions energy: -277.589 where: short stacking energy: -120.196 Base-Backbone interact. energy: -0.197 local terms energy: -130.826410 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -38.225 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: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -370.671445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.671445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.618300 (E_RNA) where: Base-Base interactions energy: -252.477 where: short stacking energy: -122.275 Base-Backbone interact. energy: -0.056 local terms energy: -120.085534 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -359.742261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.742261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.941036 (E_RNA) where: Base-Base interactions energy: -227.662 where: short stacking energy: -106.413 Base-Backbone interact. energy: -0.179 local terms energy: -133.100339 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -356.357503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.357503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.908937 (E_RNA) where: Base-Base interactions energy: -239.323 where: short stacking energy: -116.929 Base-Backbone interact. energy: 0.592 local terms energy: -118.177856 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -458.760822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.760822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.052070 (E_RNA) where: Base-Base interactions energy: -312.886 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.087 local terms energy: -147.079159 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -41.163 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: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -475.935734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.935734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.966744 (E_RNA) where: Base-Base interactions energy: -327.192 where: short stacking energy: -145.063 Base-Backbone interact. energy: -0.582 local terms energy: -148.192167 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -40.803 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -459.369518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.369518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.576008 (E_RNA) where: Base-Base interactions energy: -314.401 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.236 local terms energy: -144.939748 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -456.156095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.156095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.359611 (E_RNA) where: Base-Base interactions energy: -325.282 where: short stacking energy: -136.204 Base-Backbone interact. energy: 0.065 local terms energy: -131.143343 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -37.592 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -435.630570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.630570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.645219 (E_RNA) where: Base-Base interactions energy: -296.399 where: short stacking energy: -136.031 Base-Backbone interact. energy: -0.064 local terms energy: -141.181815 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -417.487328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.487328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.755637 (E_RNA) where: Base-Base interactions energy: -285.837 where: short stacking energy: -143.652 Base-Backbone interact. energy: 0.154 local terms energy: -132.072329 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -371.198662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.198662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.393771 (E_RNA) where: Base-Base interactions energy: -245.260 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.108 local terms energy: -126.026528 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -378.532901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.532901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.215287 (E_RNA) where: Base-Base interactions energy: -263.665 where: short stacking energy: -114.932 Base-Backbone interact. energy: -0.715 local terms energy: -114.835305 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -368.650536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.650536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.073432 (E_RNA) where: Base-Base interactions energy: -250.627 where: short stacking energy: -113.497 Base-Backbone interact. energy: -0.692 local terms energy: -117.754998 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -353.097217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.097217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.019315 (E_RNA) where: Base-Base interactions energy: -232.723 where: short stacking energy: -118.282 Base-Backbone interact. energy: -0.516 local terms energy: -120.780191 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.922 (S_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: 380 Temperature: 0.900000 Total energy: -479.755634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.755634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.910034 (E_RNA) where: Base-Base interactions energy: -327.829 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.404 local terms energy: -151.677192 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -459.130251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.130251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.318821 (E_RNA) where: Base-Base interactions energy: -318.450 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.279 local terms energy: -141.589908 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -464.346397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.346397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.531075 (E_RNA) where: Base-Base interactions energy: -321.413 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.789 local terms energy: -142.328598 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -36.109 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: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -438.829676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.829676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.018850 (E_RNA) where: Base-Base interactions energy: -291.203 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.219 local terms energy: -147.596435 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -435.586077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.586077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.716089 (E_RNA) where: Base-Base interactions energy: -311.930 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.132 local terms energy: -125.653705 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -39.769 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -440.590911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.590911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.624075 (E_RNA) where: Base-Base interactions energy: -309.241 where: short stacking energy: -131.132 Base-Backbone interact. energy: -0.377 local terms energy: -131.006285 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -376.490348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.490348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.667592 (E_RNA) where: Base-Base interactions energy: -252.845 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.416 local terms energy: -123.406715 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -371.089820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.089820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.909890 (E_RNA) where: Base-Base interactions energy: -249.788 where: short stacking energy: -120.533 Base-Backbone interact. energy: -0.685 local terms energy: -121.436404 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -350.517352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.517352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.869892 (E_RNA) where: Base-Base interactions energy: -229.376 where: short stacking energy: -103.781 Base-Backbone interact. energy: -0.023 local terms energy: -121.471221 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -26.677 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: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -341.580570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.580570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.722282 (E_RNA) where: Base-Base interactions energy: -234.096 where: short stacking energy: -94.110 Base-Backbone interact. energy: 0.922 local terms energy: -108.547889 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -482.569288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.569288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.591833 (E_RNA) where: Base-Base interactions energy: -330.384 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.448 local terms energy: -151.759254 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -459.944251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.944251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.965668 (E_RNA) where: Base-Base interactions energy: -328.863 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.378 local terms energy: -130.724609 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -35.976 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: 381 Temperature: 1.000000 Total energy: -461.998941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.998941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.128771 (E_RNA) where: Base-Base interactions energy: -307.541 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.245 local terms energy: -154.341984 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -429.265864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.265864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.326454 (E_RNA) where: Base-Base interactions energy: -296.114 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.202 local terms energy: -133.010066 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -36.939 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: 381 Temperature: 1.100000 Total energy: -449.154429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.154429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.236702 (E_RNA) where: Base-Base interactions energy: -296.552 where: short stacking energy: -135.350 Base-Backbone interact. energy: -0.350 local terms energy: -152.335190 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -425.391190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.391190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.680411 (E_RNA) where: Base-Base interactions energy: -300.785 where: short stacking energy: -111.224 Base-Backbone interact. energy: -0.363 local terms energy: -124.531999 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -37.214 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: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -384.165213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.165213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.532424 (E_RNA) where: Base-Base interactions energy: -270.185 where: short stacking energy: -116.849 Base-Backbone interact. energy: -0.243 local terms energy: -114.103878 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -34.552 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: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -382.386832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.386832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.799211 (E_RNA) where: Base-Base interactions energy: -251.098 where: short stacking energy: -116.100 Base-Backbone interact. energy: -0.155 local terms energy: -133.546215 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -354.167745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.167745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.813797 (E_RNA) where: Base-Base interactions energy: -215.986 where: short stacking energy: -104.260 Base-Backbone interact. energy: -0.062 local terms energy: -138.765873 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -340.027542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.027542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.837239 (E_RNA) where: Base-Base interactions energy: -225.151 where: short stacking energy: -103.868 Base-Backbone interact. energy: -0.258 local terms energy: -115.428807 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -479.871031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.871031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.196454 (E_RNA) where: Base-Base interactions energy: -333.952 where: short stacking energy: -139.131 Base-Backbone interact. energy: -0.244 local terms energy: -146.000343 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -476.481580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.481580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.555500 (E_RNA) where: Base-Base interactions energy: -331.810 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.482 local terms energy: -144.263678 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -459.992838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.992838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.123190 (E_RNA) where: Base-Base interactions energy: -325.088 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.597 local terms energy: -134.437774 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -432.732946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.732946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.072386 (E_RNA) where: Base-Base interactions energy: -299.800 where: short stacking energy: -130.207 Base-Backbone interact. energy: 0.777 local terms energy: -134.049326 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -39.645 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: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -430.074621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.074621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.161780 (E_RNA) where: Base-Base interactions energy: -283.701 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.082 local terms energy: -146.379530 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -43.259 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -400.930988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.930988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.835068 (E_RNA) where: Base-Base interactions energy: -283.304 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.516 local terms energy: -118.015676 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -377.773007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.773007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.785930 (E_RNA) where: Base-Base interactions energy: -266.328 where: short stacking energy: -117.158 Base-Backbone interact. energy: 0.897 local terms energy: -112.355040 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -31.487 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: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -408.151156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.151156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.922805 (E_RNA) where: Base-Base interactions energy: -281.775 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.176 local terms energy: -126.971765 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -33.943 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: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -354.016649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.016649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.969576 (E_RNA) where: Base-Base interactions energy: -233.267 where: short stacking energy: -112.529 Base-Backbone interact. energy: -0.963 local terms energy: -120.740011 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -362.338709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.338709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.911430 (E_RNA) where: Base-Base interactions energy: -239.284 where: short stacking energy: -100.630 Base-Backbone interact. energy: -0.327 local terms energy: -124.299771 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -26.856 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -479.202833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.202833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.279484 (E_RNA) where: Base-Base interactions energy: -330.528 where: short stacking energy: -139.673 Base-Backbone interact. energy: -1.191 local terms energy: -147.560628 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -38.095 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: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -482.048696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.048696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.054611 (E_RNA) where: Base-Base interactions energy: -330.759 where: short stacking energy: -148.650 Base-Backbone interact. energy: -0.338 local terms energy: -150.958063 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -42.150 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: 383 Temperature: 1.000000 Total energy: -440.649792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.649792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.851104 (E_RNA) where: Base-Base interactions energy: -317.175 where: short stacking energy: -127.095 Base-Backbone interact. energy: 1.486 local terms energy: -125.162315 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -36.662 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: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -447.972461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.972461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.220230 (E_RNA) where: Base-Base interactions energy: -306.200 where: short stacking energy: -142.106 Base-Backbone interact. energy: -0.049 local terms energy: -141.971809 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -43.655 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: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -438.274171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.274171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.399448 (E_RNA) where: Base-Base interactions energy: -298.529 where: short stacking energy: -123.264 Base-Backbone interact. energy: -0.397 local terms energy: -139.474253 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -40.047 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -400.654340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.654340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.690547 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -124.556 Base-Backbone interact. energy: -0.068 local terms energy: -136.515046 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -382.906309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.906309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.994243 (E_RNA) where: Base-Base interactions energy: -249.639 where: short stacking energy: -113.821 Base-Backbone interact. energy: -1.412 local terms energy: -131.942679 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -32.083 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: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -389.610916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.610916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.175336 (E_RNA) where: Base-Base interactions energy: -287.447 where: short stacking energy: -117.784 Base-Backbone interact. energy: -1.014 local terms energy: -103.713479 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -38.192 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: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -357.822090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.822090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.178479 (E_RNA) where: Base-Base interactions energy: -240.418 where: short stacking energy: -107.312 Base-Backbone interact. energy: -1.142 local terms energy: -116.618465 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -347.173846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.173846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.323026 (E_RNA) where: Base-Base interactions energy: -227.676 where: short stacking energy: -105.202 Base-Backbone interact. energy: -0.295 local terms energy: -121.351393 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -479.494479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.494479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.593486 (E_RNA) where: Base-Base interactions energy: -332.898 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.060 local terms energy: -146.635557 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -473.414112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.414112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.585324 (E_RNA) where: Base-Base interactions energy: -330.923 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.791 local terms energy: -141.872105 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -41.422 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: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -467.645091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.645091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.942600 (E_RNA) where: Base-Base interactions energy: -324.088 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.167 local terms energy: -143.687548 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -38.475 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: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -430.206323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.206323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.817149 (E_RNA) where: Base-Base interactions energy: -296.604 where: short stacking energy: -123.401 Base-Backbone interact. energy: -0.012 local terms energy: -134.201010 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -399.537144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.537144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.771269 (E_RNA) where: Base-Base interactions energy: -266.622 where: short stacking energy: -131.097 Base-Backbone interact. energy: -0.399 local terms energy: -132.749382 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -38.413 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: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -433.335694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.335694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.378140 (E_RNA) where: Base-Base interactions energy: -292.834 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.064 local terms energy: -140.480046 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -379.790881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.790881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.908315 (E_RNA) where: Base-Base interactions energy: -257.265 where: short stacking energy: -117.394 Base-Backbone interact. energy: -0.530 local terms energy: -122.113236 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -377.927510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.927510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.695959 (E_RNA) where: Base-Base interactions energy: -257.686 where: short stacking energy: -112.435 Base-Backbone interact. energy: -0.180 local terms energy: -120.829928 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -366.350456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.350456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.053775 (E_RNA) where: Base-Base interactions energy: -251.467 where: short stacking energy: -126.121 Base-Backbone interact. energy: -0.014 local terms energy: -115.573363 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -375.720756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.720756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.915011 (E_RNA) where: Base-Base interactions energy: -251.385 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.325 local terms energy: -126.205166 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -479.971936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.971936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.024230 (E_RNA) where: Base-Base interactions energy: -330.160 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.697 local terms energy: -149.168043 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -469.421266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.421266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.206585 (E_RNA) where: Base-Base interactions energy: -333.632 where: short stacking energy: -139.811 Base-Backbone interact. energy: -0.211 local terms energy: -136.363540 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -463.390637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.390637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.901340 (E_RNA) where: Base-Base interactions energy: -318.911 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.631 local terms energy: -144.359061 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -452.395905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.395905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.212085 (E_RNA) where: Base-Base interactions energy: -303.260 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.863 local terms energy: -149.088446 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -391.034214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.034214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.453423 (E_RNA) where: Base-Base interactions energy: -263.066 where: short stacking energy: -132.681 Base-Backbone interact. energy: 3.464 local terms energy: -131.851917 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -416.001862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.001862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.109366 (E_RNA) where: Base-Base interactions energy: -287.117 where: short stacking energy: -131.062 Base-Backbone interact. energy: -0.064 local terms energy: -128.928008 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -38.564 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -374.250175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.250175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.543418 (E_RNA) where: Base-Base interactions energy: -251.540 where: short stacking energy: -110.510 Base-Backbone interact. energy: -1.159 local terms energy: -122.844411 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -384.304649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.304649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.100202 (E_RNA) where: Base-Base interactions energy: -264.825 where: short stacking energy: -123.276 Base-Backbone interact. energy: -0.021 local terms energy: -121.254641 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -36.713 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -400.314963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.314963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.674443 (E_RNA) where: Base-Base interactions energy: -272.974 where: short stacking energy: -126.228 Base-Backbone interact. energy: -0.006 local terms energy: -127.694412 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.359 (S_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: 385 Temperature: 1.350000 Total energy: -349.815856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.815856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.170531 (E_RNA) where: Base-Base interactions energy: -226.044 where: short stacking energy: -104.490 Base-Backbone interact. energy: -0.377 local terms energy: -123.748568 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -473.657261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.657261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.825825 (E_RNA) where: Base-Base interactions energy: -328.707 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.158 local terms energy: -144.961283 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -41.553 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: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -471.725051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.725051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.885861 (E_RNA) where: Base-Base interactions energy: -327.217 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.479 local terms energy: -144.189332 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -477.058872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.058872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.129031 (E_RNA) where: Base-Base interactions energy: -338.489 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.271 local terms energy: -138.369728 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -39.759 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: 386 Temperature: 1.050000 Total energy: -439.766683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.766683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.709284 (E_RNA) where: Base-Base interactions energy: -296.355 where: short stacking energy: -139.993 Base-Backbone interact. energy: -0.325 local terms energy: -144.029639 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -439.588340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.588340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.068327 (E_RNA) where: Base-Base interactions energy: -304.798 where: short stacking energy: -128.438 Base-Backbone interact. energy: -0.540 local terms energy: -135.730190 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -387.376878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.376878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.832689 (E_RNA) where: Base-Base interactions energy: -258.526 where: short stacking energy: -129.180 Base-Backbone interact. energy: -0.481 local terms energy: -128.825064 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -40.793 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: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -393.586083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.586083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.116884 (E_RNA) where: Base-Base interactions energy: -268.120 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.137 local terms energy: -125.859451 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -398.811854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.811854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.676409 (E_RNA) where: Base-Base interactions energy: -281.422 where: short stacking energy: -120.339 Base-Backbone interact. energy: 1.626 local terms energy: -119.880783 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -382.249679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.249679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.866882 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.072 local terms energy: -123.078080 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -342.027303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.027303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.250325 (E_RNA) where: Base-Base interactions energy: -226.025 where: short stacking energy: -101.485 Base-Backbone interact. energy: -0.340 local terms energy: -115.885017 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -29.741 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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -481.357807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.357807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.604468 (E_RNA) where: Base-Base interactions energy: -336.854 where: short stacking energy: -137.873 Base-Backbone interact. energy: -0.954 local terms energy: -143.796620 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -36.457 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: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -470.968094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.968094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.187628 (E_RNA) where: Base-Base interactions energy: -330.015 where: short stacking energy: -141.582 Base-Backbone interact. energy: -0.680 local terms energy: -140.493014 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -39.018 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: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -465.739937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.739937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.673819 (E_RNA) where: Base-Base interactions energy: -332.813 where: short stacking energy: -142.826 Base-Backbone interact. energy: -1.198 local terms energy: -132.662470 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -438.610289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.610289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.307820 (E_RNA) where: Base-Base interactions energy: -305.006 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.151 local terms energy: -134.150179 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -427.659967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.659967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.928559 (E_RNA) where: Base-Base interactions energy: -281.875 where: short stacking energy: -137.202 Base-Backbone interact. energy: -0.009 local terms energy: -148.044221 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -43.658 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -397.898383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.898383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.109728 (E_RNA) where: Base-Base interactions energy: -271.365 where: short stacking energy: -127.860 Base-Backbone interact. energy: -0.172 local terms energy: -126.572111 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -32.104 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: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -386.058717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.058717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.217475 (E_RNA) where: Base-Base interactions energy: -259.675 where: short stacking energy: -124.427 Base-Backbone interact. energy: 1.263 local terms energy: -127.804886 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -387.706317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.706317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.311347 (E_RNA) where: Base-Base interactions energy: -257.647 where: short stacking energy: -106.781 Base-Backbone interact. energy: -0.421 local terms energy: -130.243676 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -33.706 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -344.568901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.568901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.498771 (E_RNA) where: Base-Base interactions energy: -239.662 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.116 local terms energy: -105.720703 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -9.110 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -345.994634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.994634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.260968 (E_RNA) where: Base-Base interactions energy: -234.750 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.742 local terms energy: -110.769175 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -32.159 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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -476.552155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.552155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.602126 (E_RNA) where: Base-Base interactions energy: -335.070 where: short stacking energy: -122.629 Base-Backbone interact. energy: -0.388 local terms energy: -141.143693 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -37.189 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: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -473.521819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.521819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.933582 (E_RNA) where: Base-Base interactions energy: -334.200 where: short stacking energy: -147.099 Base-Backbone interact. energy: -0.410 local terms energy: -139.323926 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -39.826 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: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -459.351616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.351616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.404334 (E_RNA) where: Base-Base interactions energy: -315.509 where: short stacking energy: -134.201 Base-Backbone interact. energy: 0.415 local terms energy: -144.310817 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -39.781 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: 388 Temperature: 1.050000 Total energy: -433.722122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.722122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.301164 (E_RNA) where: Base-Base interactions energy: -295.002 where: short stacking energy: -134.359 Base-Backbone interact. energy: -0.096 local terms energy: -139.202911 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -410.078332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.078332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.230081 (E_RNA) where: Base-Base interactions energy: -268.128 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.291 local terms energy: -141.810853 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -38.099 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -389.153890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.153890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.284837 (E_RNA) where: Base-Base interactions energy: -252.802 where: short stacking energy: -121.934 Base-Backbone interact. energy: 0.966 local terms energy: -137.449448 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -40.790 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: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -394.445960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.445960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.980436 (E_RNA) where: Base-Base interactions energy: -268.278 where: short stacking energy: -131.725 Base-Backbone interact. energy: -0.419 local terms energy: -126.282783 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -363.591053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.591053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.869245 (E_RNA) where: Base-Base interactions energy: -243.273 where: short stacking energy: -125.785 Base-Backbone interact. energy: -1.103 local terms energy: -120.493668 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 1.278 (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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -367.625122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.625122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.976724 (E_RNA) where: Base-Base interactions energy: -251.984 where: short stacking energy: -112.636 Base-Backbone interact. energy: 0.045 local terms energy: -116.037787 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -345.582408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.582408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.395786 (E_RNA) where: Base-Base interactions energy: -228.480 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.221 local terms energy: -117.695256 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -471.374966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.374966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.793430 (E_RNA) where: Base-Base interactions energy: -324.060 where: short stacking energy: -137.566 Base-Backbone interact. energy: -0.758 local terms energy: -146.975270 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -462.393027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.393027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.547381 (E_RNA) where: Base-Base interactions energy: -327.152 where: short stacking energy: -142.547 Base-Backbone interact. energy: 0.214 local terms energy: -135.608809 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -40.389 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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -460.434755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.434755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.492700 (E_RNA) where: Base-Base interactions energy: -327.930 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.210 local terms energy: -132.352749 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -450.380691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.380691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.544819 (E_RNA) where: Base-Base interactions energy: -308.663 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.518 local terms energy: -141.363847 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -43.434 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: 389 Temperature: 1.100000 Total energy: -433.402247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.402247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.357679 (E_RNA) where: Base-Base interactions energy: -307.496 where: short stacking energy: -121.332 Base-Backbone interact. energy: 0.001 local terms energy: -126.862403 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -403.690468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.690468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.971163 (E_RNA) where: Base-Base interactions energy: -273.693 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.122 local terms energy: -130.156242 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -398.087654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.087654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.401163 (E_RNA) where: Base-Base interactions energy: -277.013 where: short stacking energy: -129.732 Base-Backbone interact. energy: 3.147 local terms energy: -124.535541 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -34.126 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: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -368.321992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.321992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.653031 (E_RNA) where: Base-Base interactions energy: -257.250 where: short stacking energy: -102.355 Base-Backbone interact. energy: 0.031 local terms energy: -111.434196 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -20.086 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: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -367.516073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.516073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.576174 (E_RNA) where: Base-Base interactions energy: -251.888 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.388 local terms energy: -117.300167 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -350.163571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.163571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.547016 (E_RNA) where: Base-Base interactions energy: -234.666 where: short stacking energy: -106.023 Base-Backbone interact. energy: -1.052 local terms energy: -114.828445 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -477.382531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.382531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.518667 (E_RNA) where: Base-Base interactions energy: -330.649 where: short stacking energy: -140.842 Base-Backbone interact. energy: -1.333 local terms energy: -145.536585 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -40.039 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: 390 Temperature: 0.950000 Total energy: -473.967668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.967668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.029215 (E_RNA) where: Base-Base interactions energy: -337.884 where: short stacking energy: -146.995 Base-Backbone interact. energy: 1.006 local terms energy: -137.150901 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -459.082636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.082636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.177567 (E_RNA) where: Base-Base interactions energy: -332.545 where: short stacking energy: -138.102 Base-Backbone interact. energy: -0.417 local terms energy: -126.215699 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -454.559329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.559329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.656482 (E_RNA) where: Base-Base interactions energy: -303.901 where: short stacking energy: -138.581 Base-Backbone interact. energy: -0.063 local terms energy: -150.692264 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -44.739 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: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -412.333849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.333849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.636450 (E_RNA) where: Base-Base interactions energy: -294.232 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.303 local terms energy: -118.100888 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -420.407119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.407119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.097647 (E_RNA) where: Base-Base interactions energy: -283.042 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.593 local terms energy: -137.462808 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -373.788344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.788344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.611417 (E_RNA) where: Base-Base interactions energy: -254.930 where: short stacking energy: -114.349 Base-Backbone interact. energy: -0.522 local terms energy: -121.159603 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 2.823 (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: 390 Temperature: 1.250000 Total energy: -373.688420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.688420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.863663 (E_RNA) where: Base-Base interactions energy: -254.132 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.721 local terms energy: -119.010713 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -33.301 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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -367.814218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.814218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.425803 (E_RNA) where: Base-Base interactions energy: -250.843 where: short stacking energy: -100.965 Base-Backbone interact. energy: -0.120 local terms energy: -117.462675 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -355.779164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.779164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.024821 (E_RNA) where: Base-Base interactions energy: -244.910 where: short stacking energy: -112.101 Base-Backbone interact. energy: -0.050 local terms energy: -111.065338 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -481.308370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.308370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.510462 (E_RNA) where: Base-Base interactions energy: -335.332 where: short stacking energy: -147.033 Base-Backbone interact. energy: -0.522 local terms energy: -145.656424 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -469.728066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.728066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.065686 (E_RNA) where: Base-Base interactions energy: -325.579 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.203 local terms energy: -144.283445 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -36.579 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -467.038637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.038637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.083355 (E_RNA) where: Base-Base interactions energy: -330.185 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.684 local terms energy: -136.214216 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -443.565173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.565173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.703652 (E_RNA) where: Base-Base interactions energy: -297.523 where: short stacking energy: -137.278 Base-Backbone interact. energy: 1.153 local terms energy: -147.333233 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -405.513575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.513575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.285919 (E_RNA) where: Base-Base interactions energy: -272.024 where: short stacking energy: -128.934 Base-Backbone interact. energy: -0.188 local terms energy: -135.073425 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. 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: -415.738499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.738499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.905475 (E_RNA) where: Base-Base interactions energy: -280.739 where: short stacking energy: -133.159 Base-Backbone interact. energy: -0.016 local terms energy: -135.150549 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -38.628 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: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -390.893902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.893902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.234887 (E_RNA) where: Base-Base interactions energy: -261.973 where: short stacking energy: -120.087 Base-Backbone interact. energy: -0.216 local terms energy: -129.045185 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -36.862 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: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -379.844862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.844862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.171016 (E_RNA) where: Base-Base interactions energy: -257.848 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.416 local terms energy: -123.906889 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -33.502 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: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -363.571248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.571248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.110503 (E_RNA) where: Base-Base interactions energy: -245.272 where: short stacking energy: -110.118 Base-Backbone interact. energy: 1.117 local terms energy: -119.955203 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -25.359 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: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -361.361071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.361071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.745854 (E_RNA) where: Base-Base interactions energy: -232.109 where: short stacking energy: -115.933 Base-Backbone interact. energy: -0.265 local terms energy: -129.372246 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -495.226091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.226091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.310693 (E_RNA) where: Base-Base interactions energy: -344.660 where: short stacking energy: -149.349 Base-Backbone interact. energy: 0.289 local terms energy: -150.939559 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -41.250 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -468.415052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.415052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.477182 (E_RNA) where: Base-Base interactions energy: -330.762 where: short stacking energy: -136.788 Base-Backbone interact. energy: 0.428 local terms energy: -138.143485 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -36.223 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: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -454.408663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.408663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.685635 (E_RNA) where: Base-Base interactions energy: -310.932 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.023 local terms energy: -143.730869 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -444.251341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.251341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.354554 (E_RNA) where: Base-Base interactions energy: -305.599 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.208 local terms energy: -138.547295 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -34.826 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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -402.168178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.168178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.379492 (E_RNA) where: Base-Base interactions energy: -264.416 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.133 local terms energy: -137.830097 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -389.169939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.169939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.715160 (E_RNA) where: Base-Base interactions energy: -260.722 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.180 local terms energy: -128.812747 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -372.972909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.972909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.125360 (E_RNA) where: Base-Base interactions energy: -257.025 where: short stacking energy: -115.139 Base-Backbone interact. energy: 1.099 local terms energy: -117.199892 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -382.521387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.521387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.598505 (E_RNA) where: Base-Base interactions energy: -276.769 where: short stacking energy: -122.235 Base-Backbone interact. energy: -0.009 local terms energy: -105.819815 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -29.572 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -372.142344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.142344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.286167 (E_RNA) where: Base-Base interactions energy: -267.882 where: short stacking energy: -118.574 Base-Backbone interact. energy: -0.089 local terms energy: -105.315129 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 1.144 (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: 392 Temperature: 1.350000 Total energy: -359.472579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.472579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.939704 (E_RNA) where: Base-Base interactions energy: -242.754 where: short stacking energy: -105.987 Base-Backbone interact. energy: -0.747 local terms energy: -116.438475 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -481.379362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.379362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.510357 (E_RNA) where: Base-Base interactions energy: -334.967 where: short stacking energy: -145.200 Base-Backbone interact. energy: -0.086 local terms energy: -146.456508 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -468.836115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.836115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.934214 (E_RNA) where: Base-Base interactions energy: -312.272 where: short stacking energy: -142.793 Base-Backbone interact. energy: 0.000 local terms energy: -156.662587 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -446.272411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.272411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.363027 (E_RNA) where: Base-Base interactions energy: -309.452 where: short stacking energy: -124.211 Base-Backbone interact. energy: -0.967 local terms energy: -135.944062 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -411.526491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.526491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.940713 (E_RNA) where: Base-Base interactions energy: -270.642 where: short stacking energy: -134.694 Base-Backbone interact. energy: -0.119 local terms energy: -141.179973 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -40.603 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -434.305836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.305836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.379646 (E_RNA) where: Base-Base interactions energy: -303.699 where: short stacking energy: -129.799 Base-Backbone interact. energy: -0.188 local terms energy: -130.492754 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -391.164673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.164673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.889261 (E_RNA) where: Base-Base interactions energy: -275.629 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.619 local terms energy: -116.640702 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -386.164035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.164035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.245942 (E_RNA) where: Base-Base interactions energy: -246.525 where: short stacking energy: -116.325 Base-Backbone interact. energy: -0.534 local terms energy: -141.186941 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -34.915 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -398.762065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.762065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.823073 (E_RNA) where: Base-Base interactions energy: -271.228 where: short stacking energy: -127.140 Base-Backbone interact. energy: -0.283 local terms energy: -127.311480 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -370.780348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.780348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.574037 (E_RNA) where: Base-Base interactions energy: -260.850 where: short stacking energy: -113.572 Base-Backbone interact. energy: 0.513 local terms energy: -112.237652 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -346.867212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.867212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.535500 (E_RNA) where: Base-Base interactions energy: -228.456 where: short stacking energy: -102.908 Base-Backbone interact. energy: -0.506 local terms energy: -119.574060 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -27.258 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: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -469.590651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.590651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.640803 (E_RNA) where: Base-Base interactions energy: -313.239 where: short stacking energy: -145.413 Base-Backbone interact. energy: -0.607 local terms energy: -155.794380 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -44.540 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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -468.752647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.752647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.884949 (E_RNA) where: Base-Base interactions energy: -324.921 where: short stacking energy: -142.366 Base-Backbone interact. energy: -0.247 local terms energy: -143.716995 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -41.584 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: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -443.363108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.363108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.685911 (E_RNA) where: Base-Base interactions energy: -306.494 where: short stacking energy: -128.792 Base-Backbone interact. energy: -0.471 local terms energy: -136.721114 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -37.002 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: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -451.533116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.533116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.909168 (E_RNA) where: Base-Base interactions energy: -306.905 where: short stacking energy: -147.399 Base-Backbone interact. energy: 1.102 local terms energy: -146.106279 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -426.815203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.815203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.538797 (E_RNA) where: Base-Base interactions energy: -288.524 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.267 local terms energy: -138.747030 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -400.302298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.302298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.117220 (E_RNA) where: Base-Base interactions energy: -270.833 where: short stacking energy: -118.821 Base-Backbone interact. energy: -0.269 local terms energy: -130.015914 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -370.461308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.461308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.744814 (E_RNA) where: Base-Base interactions energy: -244.113 where: short stacking energy: -116.766 Base-Backbone interact. energy: -0.049 local terms energy: -128.583388 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -349.864770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.864770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.204531 (E_RNA) where: Base-Base interactions energy: -247.718 where: short stacking energy: -109.910 Base-Backbone interact. energy: 0.072 local terms energy: -102.558433 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -30.256 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: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -359.545845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.545845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.565345 (E_RNA) where: Base-Base interactions energy: -245.482 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.239 local terms energy: -113.844797 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -345.580298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.580298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.934077 (E_RNA) where: Base-Base interactions energy: -230.058 where: short stacking energy: -112.670 Base-Backbone interact. energy: -0.034 local terms energy: -115.841960 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -31.700 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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -470.767337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.767337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.879395 (E_RNA) where: Base-Base interactions energy: -320.760 where: short stacking energy: -148.491 Base-Backbone interact. energy: -0.273 local terms energy: -149.846291 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -46.049 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: 395 Temperature: 0.950000 Total energy: -469.075920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.075920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.177465 (E_RNA) where: Base-Base interactions energy: -321.562 where: short stacking energy: -146.450 Base-Backbone interact. energy: -0.674 local terms energy: -146.941043 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -39.462 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -444.136109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.136109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.409686 (E_RNA) where: Base-Base interactions energy: -295.905 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.244 local terms energy: -148.260388 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -438.689978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.689978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.209261 (E_RNA) where: Base-Base interactions energy: -300.961 where: short stacking energy: -143.165 Base-Backbone interact. energy: 0.257 local terms energy: -140.505606 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -429.974131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.974131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.399628 (E_RNA) where: Base-Base interactions energy: -292.949 where: short stacking energy: -136.329 Base-Backbone interact. energy: 0.176 local terms energy: -137.626906 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -43.322 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: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -377.570255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.570255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.844261 (E_RNA) where: Base-Base interactions energy: -245.476 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.338 local terms energy: -132.029653 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -374.174667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.174667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.998976 (E_RNA) where: Base-Base interactions energy: -252.452 where: short stacking energy: -109.223 Base-Backbone interact. energy: 1.401 local terms energy: -123.947904 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -382.013318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.013318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.248251 (E_RNA) where: Base-Base interactions energy: -247.661 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.224 local terms energy: -134.362436 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -374.269212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.269212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.589051 (E_RNA) where: Base-Base interactions energy: -255.084 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.038 local terms energy: -119.466675 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -347.198810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.198810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.456797 (E_RNA) where: Base-Base interactions energy: -235.351 where: short stacking energy: -104.767 Base-Backbone interact. energy: 0.101 local terms energy: -114.206861 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -471.444542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.444542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.648742 (E_RNA) where: Base-Base interactions energy: -315.982 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.582 local terms energy: -155.084767 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -45.963 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: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -473.992618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.992618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.122388 (E_RNA) where: Base-Base interactions energy: -327.582 where: short stacking energy: -146.071 Base-Backbone interact. energy: -0.096 local terms energy: -146.444469 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -40.860 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: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -452.247595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.247595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.073558 (E_RNA) where: Base-Base interactions energy: -309.776 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.290 local terms energy: -145.007077 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -45.109 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -420.298716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.298716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.965243 (E_RNA) where: Base-Base interactions energy: -294.117 where: short stacking energy: -130.807 Base-Backbone interact. energy: 0.257 local terms energy: -128.105696 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -444.893711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.893711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.939303 (E_RNA) where: Base-Base interactions energy: -300.972 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.312 local terms energy: -143.655574 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -43.451 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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -401.379783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.379783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.817595 (E_RNA) where: Base-Base interactions energy: -275.839 where: short stacking energy: -114.774 Base-Backbone interact. energy: -0.060 local terms energy: -125.918419 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -382.955766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.955766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.060814 (E_RNA) where: Base-Base interactions energy: -265.816 where: short stacking energy: -111.968 Base-Backbone interact. energy: -0.648 local terms energy: -116.596863 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -365.307739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.307739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.992392 (E_RNA) where: Base-Base interactions energy: -242.369 where: short stacking energy: -93.278 Base-Backbone interact. energy: -0.716 local terms energy: -122.906517 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -350.792622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.792622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.052864 (E_RNA) where: Base-Base interactions energy: -230.919 where: short stacking energy: -89.417 Base-Backbone interact. energy: -0.689 local terms energy: -119.444913 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -28.162 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -348.710389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.710389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.107106 (E_RNA) where: Base-Base interactions energy: -227.417 where: short stacking energy: -112.859 Base-Backbone interact. energy: -0.199 local terms energy: -121.491239 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -464.813890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.813890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.047601 (E_RNA) where: Base-Base interactions energy: -304.174 where: short stacking energy: -142.119 Base-Backbone interact. energy: -0.781 local terms energy: -161.092833 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -467.268825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.268825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.292124 (E_RNA) where: Base-Base interactions energy: -320.713 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.660 local terms energy: -145.918545 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -471.644594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.644594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.696537 (E_RNA) where: Base-Base interactions energy: -326.838 where: short stacking energy: -141.830 Base-Backbone interact. energy: -0.132 local terms energy: -144.726775 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -41.053 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: 397 Temperature: 1.050000 Total energy: -438.628863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.628863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.675848 (E_RNA) where: Base-Base interactions energy: -294.417 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.138 local terms energy: -144.120808 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -414.474166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.474166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.666866 (E_RNA) where: Base-Base interactions energy: -283.510 where: short stacking energy: -123.095 Base-Backbone interact. energy: -0.303 local terms energy: -132.853668 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -36.403 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: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -417.886950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.886950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.860096 (E_RNA) where: Base-Base interactions energy: -289.836 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.007 local terms energy: -130.016835 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. 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: -411.796414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.796414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.868570 (E_RNA) where: Base-Base interactions energy: -277.908 where: short stacking energy: -136.612 Base-Backbone interact. energy: -0.119 local terms energy: -134.841989 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -364.501519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.501519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.950909 (E_RNA) where: Base-Base interactions energy: -248.261 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.096 local terms energy: -116.593786 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -369.143515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.143515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.578510 (E_RNA) where: Base-Base interactions energy: -241.938 where: short stacking energy: -105.640 Base-Backbone interact. energy: -0.195 local terms energy: -127.444938 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -35.105 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -341.078224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.078224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.427789 (E_RNA) where: Base-Base interactions energy: -224.893 where: short stacking energy: -106.961 Base-Backbone interact. energy: -0.263 local terms energy: -116.271867 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -473.299582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.299582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.643918 (E_RNA) where: Base-Base interactions energy: -325.766 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.173 local terms energy: -147.705361 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -458.999532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.999532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.101535 (E_RNA) where: Base-Base interactions energy: -313.965 where: short stacking energy: -149.053 Base-Backbone interact. energy: 0.527 local terms energy: -147.663365 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -458.374559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.374559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.807532 (E_RNA) where: Base-Base interactions energy: -319.471 where: short stacking energy: -132.073 Base-Backbone interact. energy: -0.267 local terms energy: -139.069054 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -429.157301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.157301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.316991 (E_RNA) where: Base-Base interactions energy: -290.339 where: short stacking energy: -126.379 Base-Backbone interact. energy: -0.180 local terms energy: -138.798210 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -36.934 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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -445.643672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.643672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.529079 (E_RNA) where: Base-Base interactions energy: -308.442 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.007 local terms energy: -139.080716 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -42.047 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -402.701274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.701274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.758746 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -120.324 Base-Backbone interact. energy: -0.179 local terms energy: -129.032669 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -397.741641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.741641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.613078 (E_RNA) where: Base-Base interactions energy: -280.756 where: short stacking energy: -111.398 Base-Backbone interact. energy: -0.277 local terms energy: -118.580154 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. 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: -371.666619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.666619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.775018 (E_RNA) where: Base-Base interactions energy: -241.605 where: short stacking energy: -114.727 Base-Backbone interact. energy: 0.820 local terms energy: -130.989894 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -391.897256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.897256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.719923 (E_RNA) where: Base-Base interactions energy: -258.450 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.518 local terms energy: -133.751735 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -350.969293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.969293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.710461 (E_RNA) where: Base-Base interactions energy: -228.962 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.154 local terms energy: -122.594753 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -467.973348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.973348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.612044 (E_RNA) where: Base-Base interactions energy: -320.043 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.931 local terms energy: -147.637871 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -42.793 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: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -462.280791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.280791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.512961 (E_RNA) where: Base-Base interactions energy: -313.269 where: short stacking energy: -135.414 Base-Backbone interact. energy: 0.241 local terms energy: -149.484474 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -42.073 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -455.857707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.857707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.926662 (E_RNA) where: Base-Base interactions energy: -303.088 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.317 local terms energy: -152.521290 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -43.633 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -440.311146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.311146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.739524 (E_RNA) where: Base-Base interactions energy: -299.931 where: short stacking energy: -131.316 Base-Backbone interact. energy: -0.451 local terms energy: -140.356974 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -39.857 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: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -447.033115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.033115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.705728 (E_RNA) where: Base-Base interactions energy: -304.821 where: short stacking energy: -138.494 Base-Backbone interact. energy: -1.328 local terms energy: -141.556491 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -434.387445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.387445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.809554 (E_RNA) where: Base-Base interactions energy: -309.431 where: short stacking energy: -127.620 Base-Backbone interact. energy: -0.226 local terms energy: -125.152652 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -407.447210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.447210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.073357 (E_RNA) where: Base-Base interactions energy: -289.932 where: short stacking energy: -122.328 Base-Backbone interact. energy: -0.493 local terms energy: -119.648151 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -383.951331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.951331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.308340 (E_RNA) where: Base-Base interactions energy: -269.392 where: short stacking energy: -110.902 Base-Backbone interact. energy: 3.780 local terms energy: -118.696935 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -29.188 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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -388.897571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.897571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.642811 (E_RNA) where: Base-Base interactions energy: -267.411 where: short stacking energy: -121.882 Base-Backbone interact. energy: -0.584 local terms energy: -121.648262 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -365.356134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.356134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.153569 (E_RNA) where: Base-Base interactions energy: -260.528 where: short stacking energy: -104.491 Base-Backbone interact. energy: -0.268 local terms energy: -106.357224 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -478.849352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.849352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.958074 (E_RNA) where: Base-Base interactions energy: -323.981 where: short stacking energy: -145.542 Base-Backbone interact. energy: -0.182 local terms energy: -154.795068 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -471.258281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.258281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.284638 (E_RNA) where: Base-Base interactions energy: -326.792 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.097 local terms energy: -145.395106 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 1.026 (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: 400 Temperature: 1.000000 Total energy: -445.343346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.343346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.592416 (E_RNA) where: Base-Base interactions energy: -293.251 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.343 local terms energy: -151.998773 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -42.628 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -451.440021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.440021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.750628 (E_RNA) where: Base-Base interactions energy: -312.367 where: short stacking energy: -152.402 Base-Backbone interact. energy: -0.011 local terms energy: -139.372136 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -437.225517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.225517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.405585 (E_RNA) where: Base-Base interactions energy: -296.276 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.009 local terms energy: -141.121250 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -427.098389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.098389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.500040 (E_RNA) where: Base-Base interactions energy: -286.909 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.051 local terms energy: -140.540561 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -41.156 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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -374.127730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.127730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.354045 (E_RNA) where: Base-Base interactions energy: -248.882 where: short stacking energy: -125.883 Base-Backbone interact. energy: -0.038 local terms energy: -127.434061 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -33.510 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -411.383391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.383391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.937399 (E_RNA) where: Base-Base interactions energy: -288.484 where: short stacking energy: -122.426 Base-Backbone interact. energy: 0.337 local terms energy: -125.790215 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -41.586 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -362.776774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.776774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.524811 (E_RNA) where: Base-Base interactions energy: -247.267 where: short stacking energy: -103.687 Base-Backbone interact. energy: -0.120 local terms energy: -116.138051 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -376.354401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.354401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.514367 (E_RNA) where: Base-Base interactions energy: -251.153 where: short stacking energy: -107.630 Base-Backbone interact. energy: -0.495 local terms energy: -124.866828 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -474.421932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.421932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.601743 (E_RNA) where: Base-Base interactions energy: -328.163 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.111 local terms energy: -146.327860 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -456.899746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.899746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.178087 (E_RNA) where: Base-Base interactions energy: -306.540 where: short stacking energy: -150.976 Base-Backbone interact. energy: -0.306 local terms energy: -150.332280 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -449.727799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.727799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.921904 (E_RNA) where: Base-Base interactions energy: -311.243 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.367 local terms energy: -139.311529 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -42.813 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -439.897525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.897525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.036757 (E_RNA) where: Base-Base interactions energy: -299.368 where: short stacking energy: -148.960 Base-Backbone interact. energy: 0.248 local terms energy: -140.916450 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -442.347158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.347158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.580159 (E_RNA) where: Base-Base interactions energy: -312.468 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.757 local terms energy: -129.355135 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -39.302 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -399.792521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.792521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.948215 (E_RNA) where: Base-Base interactions energy: -261.550 where: short stacking energy: -124.685 Base-Backbone interact. energy: -0.045 local terms energy: -138.353203 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -37.272 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -409.943037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.943037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.691117 (E_RNA) where: Base-Base interactions energy: -279.338 where: short stacking energy: -124.219 Base-Backbone interact. energy: 0.874 local terms energy: -133.227504 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -397.003066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.003066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.927424 (E_RNA) where: Base-Base interactions energy: -258.382 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.788 local terms energy: -138.757233 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -364.012820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.012820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.589844 (E_RNA) where: Base-Base interactions energy: -238.260 where: short stacking energy: -102.697 Base-Backbone interact. energy: -0.093 local terms energy: -127.236890 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 1.577 (S_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: -335.526144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.526144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.545938 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -109.004 Base-Backbone interact. energy: -0.386 local terms energy: -106.745170 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -476.571340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.571340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.822956 (E_RNA) where: Base-Base interactions energy: -324.589 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.402 local terms energy: -151.831303 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -41.270 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: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -456.114012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.114012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.317911 (E_RNA) where: Base-Base interactions energy: -304.472 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.498 local terms energy: -151.348168 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -43.064 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: 402 Temperature: 1.000000 Total energy: -459.143556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.143556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.759702 (E_RNA) where: Base-Base interactions energy: -321.002 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.001 local terms energy: -139.756967 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -439.575059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.575059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.144054 (E_RNA) where: Base-Base interactions energy: -290.786 where: short stacking energy: -142.125 Base-Backbone interact. energy: -0.004 local terms energy: -149.353837 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -43.840 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: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -443.659247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.659247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.724552 (E_RNA) where: Base-Base interactions energy: -306.364 where: short stacking energy: -130.374 Base-Backbone interact. energy: 0.409 local terms energy: -137.769710 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -412.109901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.109901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.712560 (E_RNA) where: Base-Base interactions energy: -287.604 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.541 local terms energy: -124.567709 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -381.124657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.124657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.812834 (E_RNA) where: Base-Base interactions energy: -258.812 where: short stacking energy: -118.302 Base-Backbone interact. energy: -0.625 local terms energy: -123.375548 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -386.059261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.059261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.181178 (E_RNA) where: Base-Base interactions energy: -261.470 where: short stacking energy: -130.320 Base-Backbone interact. energy: -0.003 local terms energy: -126.708301 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -358.007363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.007363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.590052 (E_RNA) where: Base-Base interactions energy: -227.299 where: short stacking energy: -105.074 Base-Backbone interact. energy: -0.174 local terms energy: -132.117962 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 1.583 (S_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: 402 Temperature: 1.350000 Total energy: -341.082983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.082983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.441176 (E_RNA) where: Base-Base interactions energy: -235.237 where: short stacking energy: -97.845 Base-Backbone interact. energy: 7.182 local terms energy: -113.386863 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -28.880 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: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -469.051514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.051514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.074777 (E_RNA) where: Base-Base interactions energy: -326.677 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.946 local terms energy: -141.451752 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -40.718 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: 403 Temperature: 0.950000 Total energy: -464.207420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.207420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.074979 (E_RNA) where: Base-Base interactions energy: -320.260 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.046 local terms energy: -145.769796 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -451.881696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.881696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.193679 (E_RNA) where: Base-Base interactions energy: -314.911 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.070 local terms energy: -137.213350 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -36.287 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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -459.196259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.196259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.349138 (E_RNA) where: Base-Base interactions energy: -327.037 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.033 local terms energy: -132.279206 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -441.128817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.128817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.139757 (E_RNA) where: Base-Base interactions energy: -294.933 where: short stacking energy: -137.321 Base-Backbone interact. energy: -0.597 local terms energy: -145.609596 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -43.449 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: 403 Temperature: 1.150000 Total energy: -390.227023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.227023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.490734 (E_RNA) where: Base-Base interactions energy: -262.570 where: short stacking energy: -127.973 Base-Backbone interact. energy: -0.024 local terms energy: -127.897089 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -39.183 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: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -410.286360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.286360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.724551 (E_RNA) where: Base-Base interactions energy: -278.651 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.916 local terms energy: -131.157621 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.438 (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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -378.320649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.320649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.930081 (E_RNA) where: Base-Base interactions energy: -252.795 where: short stacking energy: -124.541 Base-Backbone interact. energy: -0.916 local terms energy: -126.219594 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -358.125662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.125662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.546712 (E_RNA) where: Base-Base interactions energy: -232.464 where: short stacking energy: -119.319 Base-Backbone interact. energy: -1.048 local terms energy: -125.034948 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -33.662 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: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -351.937202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.937202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.656127 (E_RNA) where: Base-Base interactions energy: -221.975 where: short stacking energy: -108.375 Base-Backbone interact. energy: -0.066 local terms energy: -130.615823 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -470.743627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.743627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.899371 (E_RNA) where: Base-Base interactions energy: -321.748 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.010 local terms energy: -151.141098 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -466.829569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.829569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.258947 (E_RNA) where: Base-Base interactions energy: -316.401 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.428 local terms energy: -150.430690 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -43.474 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -458.977621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.977621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.380018 (E_RNA) where: Base-Base interactions energy: -317.182 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.632 local terms energy: -141.566351 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -40.470 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: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -449.037464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.037464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.306996 (E_RNA) where: Base-Base interactions energy: -309.495 where: short stacking energy: -129.173 Base-Backbone interact. energy: -0.200 local terms energy: -139.611776 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -41.649 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: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -443.457260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.457260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.696460 (E_RNA) where: Base-Base interactions energy: -300.015 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.505 local terms energy: -143.176197 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -40.273 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -406.098051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.098051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.159389 (E_RNA) where: Base-Base interactions energy: -283.924 where: short stacking energy: -123.626 Base-Backbone interact. energy: -0.880 local terms energy: -121.355555 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -397.911627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.911627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.145716 (E_RNA) where: Base-Base interactions energy: -270.515 where: short stacking energy: -110.651 Base-Backbone interact. energy: 0.074 local terms energy: -127.704890 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -35.216 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -384.479031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.479031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.658152 (E_RNA) where: Base-Base interactions energy: -250.022 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.079 local terms energy: -134.556959 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -379.343914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.343914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.860410 (E_RNA) where: Base-Base interactions energy: -255.430 where: short stacking energy: -127.479 Base-Backbone interact. energy: -0.012 local terms energy: -124.418368 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -338.903001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.903001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.906143 (E_RNA) where: Base-Base interactions energy: -217.997 where: short stacking energy: -103.727 Base-Backbone interact. energy: -0.231 local terms energy: -122.678757 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -482.121242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.121242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.667431 (E_RNA) where: Base-Base interactions energy: -326.243 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.006 local terms energy: -156.418050 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -46.137 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: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -464.800943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.800943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.869728 (E_RNA) where: Base-Base interactions energy: -322.838 where: short stacking energy: -140.161 Base-Backbone interact. energy: 0.058 local terms energy: -142.089714 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -40.791 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -455.227243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.227243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.290699 (E_RNA) where: Base-Base interactions energy: -310.163 where: short stacking energy: -135.379 Base-Backbone interact. energy: -1.230 local terms energy: -143.897668 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -40.995 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: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -445.430810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.430810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.714855 (E_RNA) where: Base-Base interactions energy: -294.178 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.041 local terms energy: -151.495436 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -44.069 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: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -436.683780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.683780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.732969 (E_RNA) where: Base-Base interactions energy: -302.358 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.927 local terms energy: -133.448769 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -43.168 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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -425.728830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.728830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.551974 (E_RNA) where: Base-Base interactions energy: -280.268 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.094 local terms energy: -146.189224 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -409.879470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.879470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.954711 (E_RNA) where: Base-Base interactions energy: -285.274 where: short stacking energy: -120.661 Base-Backbone interact. energy: -0.680 local terms energy: -126.000633 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -40.219 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -379.509553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.509553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.580071 (E_RNA) where: Base-Base interactions energy: -263.935 where: short stacking energy: -115.985 Base-Backbone interact. energy: -0.028 local terms energy: -115.617319 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -380.618401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.618401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.666854 (E_RNA) where: Base-Base interactions energy: -272.862 where: short stacking energy: -111.348 Base-Backbone interact. energy: -0.231 local terms energy: -107.573430 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -326.933875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.933875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.724319 (E_RNA) where: Base-Base interactions energy: -220.796 where: short stacking energy: -104.039 Base-Backbone interact. energy: 0.022 local terms energy: -106.950171 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -26.058 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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -476.376739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.376739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.435283 (E_RNA) where: Base-Base interactions energy: -327.159 where: short stacking energy: -144.074 Base-Backbone interact. energy: -0.525 local terms energy: -149.750757 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -466.020231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.020231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.898534 (E_RNA) where: Base-Base interactions energy: -321.325 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.003 local terms energy: -145.570557 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -462.776232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.776232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.031832 (E_RNA) where: Base-Base interactions energy: -322.334 where: short stacking energy: -138.419 Base-Backbone interact. energy: -0.089 local terms energy: -140.608437 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -441.067091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.067091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.140341 (E_RNA) where: Base-Base interactions energy: -300.126 where: short stacking energy: -131.460 Base-Backbone interact. energy: -0.028 local terms energy: -140.987057 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -41.198 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: 406 Temperature: 1.100000 Total energy: -430.201775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.201775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.386176 (E_RNA) where: Base-Base interactions energy: -289.639 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.896 local terms energy: -139.851036 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -414.765608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.765608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.862940 (E_RNA) where: Base-Base interactions energy: -277.356 where: short stacking energy: -125.152 Base-Backbone interact. energy: -0.651 local terms energy: -136.855216 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -421.507628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.507628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632287 (E_RNA) where: Base-Base interactions energy: -276.998 where: short stacking energy: -127.859 Base-Backbone interact. energy: 0.234 local terms energy: -145.868256 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -43.490 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: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -359.217831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.217831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.307352 (E_RNA) where: Base-Base interactions energy: -246.248 where: short stacking energy: -105.795 Base-Backbone interact. energy: 0.058 local terms energy: -115.117664 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -365.796764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.796764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.088065 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -129.323 Base-Backbone interact. energy: 0.661 local terms energy: -117.629577 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -36.707 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: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -353.081130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.081130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.504017 (E_RNA) where: Base-Base interactions energy: -240.476 where: short stacking energy: -108.986 Base-Backbone interact. energy: -0.266 local terms energy: -112.761213 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -24.767 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: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -467.449362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.449362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.925179 (E_RNA) where: Base-Base interactions energy: -320.757 where: short stacking energy: -137.330 Base-Backbone interact. energy: -0.425 local terms energy: -147.742916 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 1.476 (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: 407 Temperature: 0.950000 Total energy: -457.666326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.666326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.892499 (E_RNA) where: Base-Base interactions energy: -301.475 where: short stacking energy: -151.271 Base-Backbone interact. energy: -0.002 local terms energy: -156.415558 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -468.611964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.611964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.675015 (E_RNA) where: Base-Base interactions energy: -323.948 where: short stacking energy: -141.724 Base-Backbone interact. energy: -0.476 local terms energy: -144.251240 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -43.169 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -436.546736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.546736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.974529 (E_RNA) where: Base-Base interactions energy: -304.128 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.249 local terms energy: -132.596715 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -42.998 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -444.062734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.062734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.575995 (E_RNA) where: Base-Base interactions energy: -294.422 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.305 local terms energy: -149.848306 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -426.096651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.096651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.431221 (E_RNA) where: Base-Base interactions energy: -297.799 where: short stacking energy: -122.948 Base-Backbone interact. energy: 0.504 local terms energy: -130.135404 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -366.332895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.332895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.818995 (E_RNA) where: Base-Base interactions energy: -241.711 where: short stacking energy: -112.648 Base-Backbone interact. energy: 0.348 local terms energy: -125.456547 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -381.500378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.500378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.386818 (E_RNA) where: Base-Base interactions energy: -259.466 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.021 local terms energy: -122.899926 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -364.264500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.264500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.785318 (E_RNA) where: Base-Base interactions energy: -245.165 where: short stacking energy: -119.609 Base-Backbone interact. energy: -0.484 local terms energy: -121.136160 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -33.508 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: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -347.748731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.748731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.888290 (E_RNA) where: Base-Base interactions energy: -231.009 where: short stacking energy: -93.719 Base-Backbone interact. energy: -1.034 local terms energy: -116.845046 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -25.881 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: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -471.953645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.953645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.303629 (E_RNA) where: Base-Base interactions energy: -314.873 where: short stacking energy: -143.695 Base-Backbone interact. energy: -0.091 local terms energy: -158.339279 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -457.890725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.890725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.964657 (E_RNA) where: Base-Base interactions energy: -309.741 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.288 local terms energy: -147.935833 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -43.993 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -453.795905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.795905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.951097 (E_RNA) where: Base-Base interactions energy: -320.097 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.157 local terms energy: -133.697049 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -41.120 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -442.582941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.582941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.674768 (E_RNA) where: Base-Base interactions energy: -312.562 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.524 local terms energy: -129.588481 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -429.476237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.476237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.637842 (E_RNA) where: Base-Base interactions energy: -296.074 where: short stacking energy: -131.079 Base-Backbone interact. energy: 0.291 local terms energy: -134.854567 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -438.357841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.357841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.283771 (E_RNA) where: Base-Base interactions energy: -298.602 where: short stacking energy: -138.387 Base-Backbone interact. energy: -0.104 local terms energy: -141.577653 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -41.119 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -374.999667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.999667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.759524 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -117.089 Base-Backbone interact. energy: -0.763 local terms energy: -109.900043 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -375.829960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.829960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.093930 (E_RNA) where: Base-Base interactions energy: -245.368 where: short stacking energy: -115.677 Base-Backbone interact. energy: -0.337 local terms energy: -131.388756 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 1.264 (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: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -370.130359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.130359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.401382 (E_RNA) where: Base-Base interactions energy: -241.791 where: short stacking energy: -109.245 Base-Backbone interact. energy: -0.183 local terms energy: -128.427087 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -27.815 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: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -344.752740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.752740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.044722 (E_RNA) where: Base-Base interactions energy: -226.865 where: short stacking energy: -102.511 Base-Backbone interact. energy: -0.960 local terms energy: -117.220244 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -464.129720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.129720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.174994 (E_RNA) where: Base-Base interactions energy: -307.564 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.095 local terms energy: -156.516459 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -44.999 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -461.432767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.432767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.586672 (E_RNA) where: Base-Base interactions energy: -313.138 where: short stacking energy: -140.091 Base-Backbone interact. energy: -0.836 local terms energy: -147.611986 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -40.901 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: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -455.029967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.029967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.456146 (E_RNA) where: Base-Base interactions energy: -304.764 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.067 local terms energy: -150.625549 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -45.538 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: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -446.728737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.728737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.934365 (E_RNA) where: Base-Base interactions energy: -298.599 where: short stacking energy: -137.206 Base-Backbone interact. energy: -0.020 local terms energy: -148.315269 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -42.322 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -427.433180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.433180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.703994 (E_RNA) where: Base-Base interactions energy: -293.452 where: short stacking energy: -139.068 Base-Backbone interact. energy: -0.026 local terms energy: -134.225270 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -413.871027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.871027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.274050 (E_RNA) where: Base-Base interactions energy: -281.231 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.136 local terms energy: -132.906602 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -36.166 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -371.025165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.025165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.206102 (E_RNA) where: Base-Base interactions energy: -244.087 where: short stacking energy: -118.738 Base-Backbone interact. energy: -0.521 local terms energy: -126.597374 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -32.870 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: 409 Temperature: 1.250000 Total energy: -389.576556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.576556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.330375 (E_RNA) where: Base-Base interactions energy: -263.369 where: short stacking energy: -117.479 Base-Backbone interact. energy: -0.155 local terms energy: -127.805958 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 1.754 (S_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: 409 Temperature: 1.300000 Total energy: -359.375587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.375587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.306272 (E_RNA) where: Base-Base interactions energy: -242.428 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.153 local terms energy: -117.724678 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -352.468669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.468669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.799026 (E_RNA) where: Base-Base interactions energy: -241.318 where: short stacking energy: -118.659 Base-Backbone interact. energy: -0.110 local terms energy: -111.371798 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -32.796 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: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -466.337392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.337392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.846542 (E_RNA) where: Base-Base interactions energy: -312.051 where: short stacking energy: -143.650 Base-Backbone interact. energy: -0.307 local terms energy: -154.488504 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -455.665122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.665122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.797592 (E_RNA) where: Base-Base interactions energy: -307.159 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.318 local terms energy: -148.320874 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -43.506 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -457.366564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.366564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.751278 (E_RNA) where: Base-Base interactions energy: -305.322 where: short stacking energy: -149.479 Base-Backbone interact. energy: -0.001 local terms energy: -152.428012 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -45.478 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -438.724946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.724946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.955962 (E_RNA) where: Base-Base interactions energy: -302.834 where: short stacking energy: -133.848 Base-Backbone interact. energy: -0.288 local terms energy: -135.833452 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -36.272 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -443.171075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.171075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.354287 (E_RNA) where: Base-Base interactions energy: -300.430 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.161 local terms energy: -143.763300 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -424.281349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.281349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.336981 (E_RNA) where: Base-Base interactions energy: -290.850 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.218 local terms energy: -133.268281 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -40.079 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -374.013265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.013265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.281417 (E_RNA) where: Base-Base interactions energy: -264.170 where: short stacking energy: -118.711 Base-Backbone interact. energy: -0.696 local terms energy: -109.415819 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -373.393272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.393272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.243777 (E_RNA) where: Base-Base interactions energy: -255.146 where: short stacking energy: -123.270 Base-Backbone interact. energy: -0.668 local terms energy: -119.429376 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -37.610 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: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -371.636795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.636795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.213545 (E_RNA) where: Base-Base interactions energy: -237.797 where: short stacking energy: -109.941 Base-Backbone interact. energy: -0.147 local terms energy: -134.270283 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -354.410059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.410059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.959264 (E_RNA) where: Base-Base interactions energy: -235.653 where: short stacking energy: -114.200 Base-Backbone interact. energy: -0.380 local terms energy: -118.926512 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -465.443104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.443104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.707225 (E_RNA) where: Base-Base interactions energy: -309.290 where: short stacking energy: -155.189 Base-Backbone interact. energy: 0.765 local terms energy: -157.182326 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -459.822175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.822175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.885040 (E_RNA) where: Base-Base interactions energy: -314.925 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.044 local terms energy: -144.915419 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -460.461037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.461037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.541384 (E_RNA) where: Base-Base interactions energy: -315.558 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.796 local terms energy: -146.186777 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 2.080 (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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -436.798456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.798456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.109524 (E_RNA) where: Base-Base interactions energy: -291.690 where: short stacking energy: -137.266 Base-Backbone interact. energy: -1.156 local terms energy: -144.263250 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -438.663115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.663115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.707695 (E_RNA) where: Base-Base interactions energy: -291.258 where: short stacking energy: -149.836 Base-Backbone interact. energy: 0.407 local terms energy: -147.856655 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -44.281 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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -427.258990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.258990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.326519 (E_RNA) where: Base-Base interactions energy: -290.724 where: short stacking energy: -136.311 Base-Backbone interact. energy: -0.001 local terms energy: -136.601250 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -44.048 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: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -368.328347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.328347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.955713 (E_RNA) where: Base-Base interactions energy: -253.031 where: short stacking energy: -108.878 Base-Backbone interact. energy: -0.143 local terms energy: -115.781394 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -384.636083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.636083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.750551 (E_RNA) where: Base-Base interactions energy: -241.785 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.048 local terms energy: -143.917611 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -354.876241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.876241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.904220 (E_RNA) where: Base-Base interactions energy: -236.698 where: short stacking energy: -103.502 Base-Backbone interact. energy: -0.251 local terms energy: -118.955507 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -353.613754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.613754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.275322 (E_RNA) where: Base-Base interactions energy: -238.722 where: short stacking energy: -114.321 Base-Backbone interact. energy: 0.879 local terms energy: -116.431993 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -469.401472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.401472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.421427 (E_RNA) where: Base-Base interactions energy: -314.626 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.005 local terms energy: -154.789603 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -458.711915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.711915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.921637 (E_RNA) where: Base-Base interactions energy: -312.080 where: short stacking energy: -143.566 Base-Backbone interact. energy: -1.200 local terms energy: -145.641624 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -39.622 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -446.557779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.557779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.745573 (E_RNA) where: Base-Base interactions energy: -305.417 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.232 local terms energy: -141.097078 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -458.135618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.135618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.688807 (E_RNA) where: Base-Base interactions energy: -304.903 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.008 local terms energy: -154.778379 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -43.701 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: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -443.432045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.432045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.754409 (E_RNA) where: Base-Base interactions energy: -306.949 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.007 local terms energy: -136.797832 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -37.616 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: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -420.212869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.212869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.519041 (E_RNA) where: Base-Base interactions energy: -288.274 where: short stacking energy: -120.084 Base-Backbone interact. energy: -0.170 local terms energy: -132.075662 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -370.526885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.526885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.676073 (E_RNA) where: Base-Base interactions energy: -245.073 where: short stacking energy: -125.287 Base-Backbone interact. energy: -0.331 local terms energy: -126.272188 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -379.803707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.803707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.006410 (E_RNA) where: Base-Base interactions energy: -263.305 where: short stacking energy: -116.542 Base-Backbone interact. energy: -0.299 local terms energy: -117.402875 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -354.554881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.554881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.407034 (E_RNA) where: Base-Base interactions energy: -226.810 where: short stacking energy: -93.090 Base-Backbone interact. energy: -0.152 local terms energy: -128.445598 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -28.300 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: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -361.931500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.931500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.304179 (E_RNA) where: Base-Base interactions energy: -259.416 where: short stacking energy: -113.163 Base-Backbone interact. energy: -0.513 local terms energy: -102.374287 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -25.662 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: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -462.433513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.433513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.650693 (E_RNA) where: Base-Base interactions energy: -311.461 where: short stacking energy: -142.484 Base-Backbone interact. energy: -0.557 local terms energy: -150.632582 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -463.426903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.426903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.464873 (E_RNA) where: Base-Base interactions energy: -318.519 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.252 local terms energy: -144.693603 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -461.361951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.361951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.404757 (E_RNA) where: Base-Base interactions energy: -326.443 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.512 local terms energy: -136.448963 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -460.147637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.147637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.470137 (E_RNA) where: Base-Base interactions energy: -310.085 where: short stacking energy: -140.483 Base-Backbone interact. energy: -0.165 local terms energy: -151.219490 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 1.322 (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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -437.235829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.235829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.575988 (E_RNA) where: Base-Base interactions energy: -294.578 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.026 local terms energy: -142.972309 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -424.140361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.140361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.298983 (E_RNA) where: Base-Base interactions energy: -291.386 where: short stacking energy: -134.527 Base-Backbone interact. energy: 2.250 local terms energy: -135.163054 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -380.217059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.217059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.994894 (E_RNA) where: Base-Base interactions energy: -252.622 where: short stacking energy: -120.072 Base-Backbone interact. energy: -0.110 local terms energy: -128.262733 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. 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: -402.924239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.924239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.225852 (E_RNA) where: Base-Base interactions energy: -274.420 where: short stacking energy: -131.555 Base-Backbone interact. energy: -0.717 local terms energy: -128.088586 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.036 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: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -379.431081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.431081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.338996 (E_RNA) where: Base-Base interactions energy: -255.668 where: short stacking energy: -123.054 Base-Backbone interact. energy: -0.422 local terms energy: -124.249324 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -346.916375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.916375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.228581 (E_RNA) where: Base-Base interactions energy: -236.640 where: short stacking energy: -110.902 Base-Backbone interact. energy: -0.297 local terms energy: -110.291884 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -29.035 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: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -469.549140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.549140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.641600 (E_RNA) where: Base-Base interactions energy: -317.450 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.004 local terms energy: -152.187420 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -452.920600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.920600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.034002 (E_RNA) where: Base-Base interactions energy: -301.725 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.025 local terms energy: -151.284370 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -449.665880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.665880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.201353 (E_RNA) where: Base-Base interactions energy: -302.267 where: short stacking energy: -135.724 Base-Backbone interact. energy: 0.330 local terms energy: -148.264172 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -435.487879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.487879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.569064 (E_RNA) where: Base-Base interactions energy: -296.360 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.530 local terms energy: -139.678914 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 1.081 (S_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: 414 Temperature: 1.100000 Total energy: -455.420029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.420029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.603108 (E_RNA) where: Base-Base interactions energy: -319.240 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.285 local terms energy: -137.078220 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -388.231450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.231450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.359944 (E_RNA) where: Base-Base interactions energy: -248.946 where: short stacking energy: -116.771 Base-Backbone interact. energy: -1.091 local terms energy: -138.323394 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -33.412 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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -405.289496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.289496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.347566 (E_RNA) where: Base-Base interactions energy: -277.842 where: short stacking energy: -130.399 Base-Backbone interact. energy: -0.027 local terms energy: -127.479146 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -40.717 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: 414 Temperature: 1.250000 Total energy: -389.348973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.348973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.755948 (E_RNA) where: Base-Base interactions energy: -264.482 where: short stacking energy: -117.061 Base-Backbone interact. energy: -0.123 local terms energy: -125.151800 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -373.071236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.071236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.787872 (E_RNA) where: Base-Base interactions energy: -251.942 where: short stacking energy: -113.558 Base-Backbone interact. energy: -0.711 local terms energy: -121.134315 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -41.399 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -341.326719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.326719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.514110 (E_RNA) where: Base-Base interactions energy: -234.885 where: short stacking energy: -96.935 Base-Backbone interact. energy: -1.462 local terms energy: -106.167667 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 1.187 (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: 415 Temperature: 0.900000 Total energy: -471.384983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.384983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.429102 (E_RNA) where: Base-Base interactions energy: -314.877 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.051 local terms energy: -156.501935 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -41.939 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: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -470.733502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.733502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.433199 (E_RNA) where: Base-Base interactions energy: -319.739 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.101 local terms energy: -152.593357 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -460.258473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.258473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.685411 (E_RNA) where: Base-Base interactions energy: -309.259 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.007 local terms energy: -151.420063 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -46.302 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: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -443.297195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.297195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.459504 (E_RNA) where: Base-Base interactions energy: -284.568 where: short stacking energy: -128.106 Base-Backbone interact. energy: -0.595 local terms energy: -158.296733 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -46.565 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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -431.349333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.349333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.389095 (E_RNA) where: Base-Base interactions energy: -294.252 where: short stacking energy: -119.052 Base-Backbone interact. energy: -0.224 local terms energy: -136.912483 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -404.080440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.080440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.633083 (E_RNA) where: Base-Base interactions energy: -271.932 where: short stacking energy: -124.676 Base-Backbone interact. energy: -0.517 local terms energy: -132.184302 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -37.798 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: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -431.081957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.081957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.376037 (E_RNA) where: Base-Base interactions energy: -298.292 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.282 local terms energy: -132.802486 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -44.337 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -366.739355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.739355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.877647 (E_RNA) where: Base-Base interactions energy: -252.086 where: short stacking energy: -110.208 Base-Backbone interact. energy: -0.063 local terms energy: -114.728283 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -347.620567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.620567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.866586 (E_RNA) where: Base-Base interactions energy: -239.814 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.199 local terms energy: -112.853371 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -22.549 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: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -360.728479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.728479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.661848 (E_RNA) where: Base-Base interactions energy: -242.593 where: short stacking energy: -108.612 Base-Backbone interact. energy: -0.230 local terms energy: -119.838754 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -29.566 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: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -472.582109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.582109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.774953 (E_RNA) where: Base-Base interactions energy: -325.404 where: short stacking energy: -142.685 Base-Backbone interact. energy: -0.437 local terms energy: -147.934743 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -450.200946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.200946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.524511 (E_RNA) where: Base-Base interactions energy: -303.060 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.506 local terms energy: -146.958363 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -40.955 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: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -454.127466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.127466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.963244 (E_RNA) where: Base-Base interactions energy: -307.195 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.092 local terms energy: -148.675781 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -447.699536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.699536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.835293 (E_RNA) where: Base-Base interactions energy: -302.869 where: short stacking energy: -144.361 Base-Backbone interact. energy: -0.003 local terms energy: -144.963111 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -44.652 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -433.376123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.376123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.765414 (E_RNA) where: Base-Base interactions energy: -299.903 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.310 local terms energy: -133.552620 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -35.175 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -389.711806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.711806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.943807 (E_RNA) where: Base-Base interactions energy: -258.476 where: short stacking energy: -118.901 Base-Backbone interact. energy: -0.614 local terms energy: -130.854128 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -32.545 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: 416 Temperature: 1.200000 Total energy: -393.141819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.141819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.553795 (E_RNA) where: Base-Base interactions energy: -265.376 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.295 local terms energy: -127.883173 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -35.240 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: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -376.624197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.624197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.675098 (E_RNA) where: Base-Base interactions energy: -247.857 where: short stacking energy: -123.002 Base-Backbone interact. energy: -0.267 local terms energy: -128.551792 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -363.462138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.462138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.734269 (E_RNA) where: Base-Base interactions energy: -250.504 where: short stacking energy: -123.971 Base-Backbone interact. energy: 0.410 local terms energy: -115.639851 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -32.920 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: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -364.977449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.977449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.662286 (E_RNA) where: Base-Base interactions energy: -258.890 where: short stacking energy: -116.153 Base-Backbone interact. energy: -0.006 local terms energy: -108.766300 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -466.313827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.313827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.392040 (E_RNA) where: Base-Base interactions energy: -324.958 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.042 local terms energy: -141.391438 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -464.781685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.781685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.037375 (E_RNA) where: Base-Base interactions energy: -317.706 where: short stacking energy: -139.014 Base-Backbone interact. energy: -0.059 local terms energy: -148.272360 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -42.451 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: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -452.356600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.356600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.948955 (E_RNA) where: Base-Base interactions energy: -307.105 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.067 local terms energy: -145.776638 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -453.647448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.647448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.894339 (E_RNA) where: Base-Base interactions energy: -308.144 where: short stacking energy: -138.121 Base-Backbone interact. energy: -0.292 local terms energy: -145.458281 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -430.509110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.509110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.680666 (E_RNA) where: Base-Base interactions energy: -302.596 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.962 local terms energy: -127.123281 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -35.848 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -377.228846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.228846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.498892 (E_RNA) where: Base-Base interactions energy: -255.377 where: short stacking energy: -106.928 Base-Backbone interact. energy: -0.345 local terms energy: -122.776803 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -32.538 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: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -404.667593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.667593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.943221 (E_RNA) where: Base-Base interactions energy: -271.295 where: short stacking energy: -128.208 Base-Backbone interact. energy: -0.386 local terms energy: -133.262119 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -377.460804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.460804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.410897 (E_RNA) where: Base-Base interactions energy: -249.111 where: short stacking energy: -119.263 Base-Backbone interact. energy: -0.678 local terms energy: -128.621695 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -362.361596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.361596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.259419 (E_RNA) where: Base-Base interactions energy: -247.212 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.392 local terms energy: -116.656022 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -28.511 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: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -345.450509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.450509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.493512 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -107.100 Base-Backbone interact. energy: 1.427 local terms energy: -109.205474 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -470.171590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.171590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.921416 (E_RNA) where: Base-Base interactions energy: -321.572 where: short stacking energy: -145.372 Base-Backbone interact. energy: -0.788 local terms energy: -149.560810 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -458.560361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.560361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.659561 (E_RNA) where: Base-Base interactions energy: -307.856 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.279 local terms energy: -150.524922 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -448.491728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.491728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.730051 (E_RNA) where: Base-Base interactions energy: -305.599 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.571 local terms energy: -142.560390 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -444.431249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.431249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.785798 (E_RNA) where: Base-Base interactions energy: -296.926 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.808 local terms energy: -148.052656 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 1.355 (S_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: 418 Temperature: 1.100000 Total energy: -433.299937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.299937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.384606 (E_RNA) where: Base-Base interactions energy: -305.335 where: short stacking energy: -128.113 Base-Backbone interact. energy: 0.939 local terms energy: -128.988063 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -394.171242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.171242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.478335 (E_RNA) where: Base-Base interactions energy: -261.725 where: short stacking energy: -127.642 Base-Backbone interact. energy: -0.638 local terms energy: -133.115137 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 1.307 (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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -411.559008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.559008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.951512 (E_RNA) where: Base-Base interactions energy: -272.730 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.008 local terms energy: -139.212877 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -361.563191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.563191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.742020 (E_RNA) where: Base-Base interactions energy: -232.501 where: short stacking energy: -108.501 Base-Backbone interact. energy: 0.328 local terms energy: -129.568917 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -375.194191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.194191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.066593 (E_RNA) where: Base-Base interactions energy: -255.354 where: short stacking energy: -118.921 Base-Backbone interact. energy: 0.067 local terms energy: -120.779624 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -333.455690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.455690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.275944 (E_RNA) where: Base-Base interactions energy: -223.952 where: short stacking energy: -99.304 Base-Backbone interact. energy: 5.677 local terms energy: -116.001392 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -470.473146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.473146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.879593 (E_RNA) where: Base-Base interactions energy: -322.665 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.007 local terms energy: -149.207926 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -471.799979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.799979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.879905 (E_RNA) where: Base-Base interactions energy: -311.073 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.625 local terms energy: -160.181479 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -46.351 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: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -454.862070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.862070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.237863 (E_RNA) where: Base-Base interactions energy: -303.329 where: short stacking energy: -144.848 Base-Backbone interact. energy: 0.810 local terms energy: -152.719253 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -44.960 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: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -448.080405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.080405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.319495 (E_RNA) where: Base-Base interactions energy: -301.216 where: short stacking energy: -140.695 Base-Backbone interact. energy: -0.952 local terms energy: -147.150831 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -434.180767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.180767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.418120 (E_RNA) where: Base-Base interactions energy: -310.978 where: short stacking energy: -132.093 Base-Backbone interact. energy: -0.290 local terms energy: -123.150334 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -36.305 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: 419 Temperature: 1.150000 Total energy: -421.787723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.787723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.202037 (E_RNA) where: Base-Base interactions energy: -290.725 where: short stacking energy: -117.339 Base-Backbone interact. energy: -0.343 local terms energy: -133.134189 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -389.292362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.292362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.582236 (E_RNA) where: Base-Base interactions energy: -253.021 where: short stacking energy: -121.072 Base-Backbone interact. energy: -0.323 local terms energy: -136.238172 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -390.256805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.256805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.298496 (E_RNA) where: Base-Base interactions energy: -254.437 where: short stacking energy: -114.251 Base-Backbone interact. energy: -2.352 local terms energy: -133.509361 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -367.755162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.755162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.815094 (E_RNA) where: Base-Base interactions energy: -246.512 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.314 local terms energy: -120.988858 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -348.344257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.344257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.866894 (E_RNA) where: Base-Base interactions energy: -229.123 where: short stacking energy: -100.664 Base-Backbone interact. energy: 0.506 local terms energy: -120.249694 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -464.749584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.749584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.798643 (E_RNA) where: Base-Base interactions energy: -320.155 where: short stacking energy: -141.751 Base-Backbone interact. energy: -0.376 local terms energy: -144.267122 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -46.045 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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -460.754052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.754052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.885080 (E_RNA) where: Base-Base interactions energy: -313.306 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.417 local terms energy: -147.162280 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -42.756 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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -448.249503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.249503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.660928 (E_RNA) where: Base-Base interactions energy: -308.425 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.428 local terms energy: -139.807817 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -456.853128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.853128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.026460 (E_RNA) where: Base-Base interactions energy: -308.434 where: short stacking energy: -147.824 Base-Backbone interact. energy: 0.496 local terms energy: -149.088689 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -45.157 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -437.201106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.201106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.505257 (E_RNA) where: Base-Base interactions energy: -308.158 where: short stacking energy: -130.676 Base-Backbone interact. energy: -0.094 local terms energy: -129.253462 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -423.876639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.876639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.529071 (E_RNA) where: Base-Base interactions energy: -275.640 where: short stacking energy: -125.874 Base-Backbone interact. energy: -1.006 local terms energy: -148.883004 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -388.860429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.860429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.184950 (E_RNA) where: Base-Base interactions energy: -267.302 where: short stacking energy: -147.390 Base-Backbone interact. energy: -0.472 local terms energy: -121.411051 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -363.170998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.170998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.037318 (E_RNA) where: Base-Base interactions energy: -240.455 where: short stacking energy: -111.510 Base-Backbone interact. energy: 0.754 local terms energy: -124.336163 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -363.421348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.421348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.659721 (E_RNA) where: Base-Base interactions energy: -247.425 where: short stacking energy: -115.841 Base-Backbone interact. energy: -0.263 local terms energy: -115.971969 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -336.788429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.788429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.156651 (E_RNA) where: Base-Base interactions energy: -223.026 where: short stacking energy: -109.966 Base-Backbone interact. energy: -0.041 local terms energy: -114.089882 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -469.429731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.429731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.240276 (E_RNA) where: Base-Base interactions energy: -319.703 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.497 local terms energy: -150.040779 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -459.967513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.967513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.029506 (E_RNA) where: Base-Base interactions energy: -308.145 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.419 local terms energy: -151.465008 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -447.272492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.272492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.743455 (E_RNA) where: Base-Base interactions energy: -302.438 where: short stacking energy: -134.489 Base-Backbone interact. energy: -0.050 local terms energy: -145.255858 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -432.362031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.362031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.659850 (E_RNA) where: Base-Base interactions energy: -293.450 where: short stacking energy: -133.946 Base-Backbone interact. energy: 0.219 local terms energy: -139.429025 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -37.300 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -434.993187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.993187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.350892 (E_RNA) where: Base-Base interactions energy: -291.600 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.294 local terms energy: -143.456957 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -433.864912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.864912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.222973 (E_RNA) where: Base-Base interactions energy: -293.503 where: short stacking energy: -130.064 Base-Backbone interact. energy: -0.376 local terms energy: -141.343640 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -372.342124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.342124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.467201 (E_RNA) where: Base-Base interactions energy: -237.186 where: short stacking energy: -113.024 Base-Backbone interact. energy: 0.721 local terms energy: -136.002036 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.741 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: 421 Temperature: 1.250000 Total energy: -365.026413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.026413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.627847 (E_RNA) where: Base-Base interactions energy: -238.239 where: short stacking energy: -114.687 Base-Backbone interact. energy: 2.830 local terms energy: -130.218837 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -369.534190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.534190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.622345 (E_RNA) where: Base-Base interactions energy: -250.847 where: short stacking energy: -124.007 Base-Backbone interact. energy: 0.096 local terms energy: -118.872106 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -37.227 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: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -349.749304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.749304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.825005 (E_RNA) where: Base-Base interactions energy: -232.919 where: short stacking energy: -103.813 Base-Backbone interact. energy: -0.771 local terms energy: -116.134400 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -468.511361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.511361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.590004 (E_RNA) where: Base-Base interactions energy: -326.957 where: short stacking energy: -149.830 Base-Backbone interact. energy: 0.296 local terms energy: -142.928590 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -460.449974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.449974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.570175 (E_RNA) where: Base-Base interactions energy: -310.819 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.001 local terms energy: -149.750107 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -46.629 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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -447.854063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.854063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.946773 (E_RNA) where: Base-Base interactions energy: -300.543 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.734 local terms energy: -146.669709 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -44.405 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: 422 Temperature: 1.050000 Total energy: -447.191573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.191573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.316746 (E_RNA) where: Base-Base interactions energy: -310.798 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.278 local terms energy: -136.240706 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -426.357117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.357117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.434487 (E_RNA) where: Base-Base interactions energy: -293.425 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.050 local terms energy: -132.960200 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -426.019821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.019821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.942953 (E_RNA) where: Base-Base interactions energy: -295.005 where: short stacking energy: -127.648 Base-Backbone interact. energy: 0.962 local terms energy: -133.899628 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -38.648 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: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -361.862657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.862657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.872244 (E_RNA) where: Base-Base interactions energy: -248.991 where: short stacking energy: -118.345 Base-Backbone interact. energy: 0.374 local terms energy: -115.254576 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -368.784741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.784741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.166218 (E_RNA) where: Base-Base interactions energy: -244.437 where: short stacking energy: -125.003 Base-Backbone interact. energy: -0.418 local terms energy: -124.310853 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -35.343 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: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -379.339588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.339588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.604432 (E_RNA) where: Base-Base interactions energy: -254.867 where: short stacking energy: -120.830 Base-Backbone interact. energy: -0.020 local terms energy: -124.717442 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -32.967 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: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -348.401962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.401962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.966998 (E_RNA) where: Base-Base interactions energy: -228.462 where: short stacking energy: -108.076 Base-Backbone interact. energy: -0.362 local terms energy: -120.143072 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -32.829 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: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -475.597128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.597128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.260987 (E_RNA) where: Base-Base interactions energy: -329.320 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.232 local terms energy: -147.708294 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -451.788365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.788365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.375959 (E_RNA) where: Base-Base interactions energy: -316.768 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.530 local terms energy: -136.078540 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 1.588 (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: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -450.086560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.086560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.435497 (E_RNA) where: Base-Base interactions energy: -299.477 where: short stacking energy: -141.444 Base-Backbone interact. energy: 0.287 local terms energy: -151.245079 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -44.030 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: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -433.959351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.959351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.219801 (E_RNA) where: Base-Base interactions energy: -285.344 where: short stacking energy: -140.633 Base-Backbone interact. energy: -0.226 local terms energy: -148.649992 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.355 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -434.365379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.365379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.710480 (E_RNA) where: Base-Base interactions energy: -301.449 where: short stacking energy: -130.815 Base-Backbone interact. energy: 0.650 local terms energy: -133.911088 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -420.291300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.291300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.461832 (E_RNA) where: Base-Base interactions energy: -275.966 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.017 local terms energy: -144.478455 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -42.564 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: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -408.687812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.687812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.905114 (E_RNA) where: Base-Base interactions energy: -281.346 where: short stacking energy: -134.391 Base-Backbone interact. energy: -0.065 local terms energy: -127.493917 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -346.973478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.973478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.809062 (E_RNA) where: Base-Base interactions energy: -238.086 where: short stacking energy: -97.665 Base-Backbone interact. energy: -1.154 local terms energy: -109.568964 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -363.656763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.656763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.291648 (E_RNA) where: Base-Base interactions energy: -239.190 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.456 local terms energy: -125.645473 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 1.635 (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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -346.532988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.532988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.665743 (E_RNA) where: Base-Base interactions energy: -237.471 where: short stacking energy: -104.017 Base-Backbone interact. energy: -1.156 local terms energy: -108.039280 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -28.794 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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -473.525002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.525002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.687593 (E_RNA) where: Base-Base interactions energy: -324.413 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.008 local terms energy: -150.266292 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -438.451273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.451273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.380810 (E_RNA) where: Base-Base interactions energy: -298.630 where: short stacking energy: -141.714 Base-Backbone interact. energy: -0.293 local terms energy: -140.458187 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -438.074795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.074795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.315360 (E_RNA) where: Base-Base interactions energy: -300.591 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.071 local terms energy: -137.652711 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -458.906785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.906785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.196753 (E_RNA) where: Base-Base interactions energy: -309.720 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.306 local terms energy: -149.170541 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -441.062794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.062794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.222647 (E_RNA) where: Base-Base interactions energy: -292.750 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.914 local terms energy: -147.559021 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -40.563 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -424.826674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.826674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.305717 (E_RNA) where: Base-Base interactions energy: -284.980 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.162 local terms energy: -142.163593 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -367.364850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.364850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.562076 (E_RNA) where: Base-Base interactions energy: -239.473 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.098 local terms energy: -127.991093 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -377.666615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.666615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.060987 (E_RNA) where: Base-Base interactions energy: -259.554 where: short stacking energy: -122.087 Base-Backbone interact. energy: -0.625 local terms energy: -117.882211 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -37.670 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: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -355.739436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.739436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.152151 (E_RNA) where: Base-Base interactions energy: -235.235 where: short stacking energy: -108.716 Base-Backbone interact. energy: -0.134 local terms energy: -120.783863 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -32.048 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: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -353.236383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.236383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.477371 (E_RNA) where: Base-Base interactions energy: -249.583 where: short stacking energy: -104.810 Base-Backbone interact. energy: -0.579 local terms energy: -103.314934 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -479.722246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.722246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.452438 (E_RNA) where: Base-Base interactions energy: -326.452 where: short stacking energy: -146.437 Base-Backbone interact. energy: 0.575 local terms energy: -155.575160 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 1.730 (S_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: 425 Temperature: 0.950000 Total energy: -454.272897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.272897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.355232 (E_RNA) where: Base-Base interactions energy: -302.378 where: short stacking energy: -137.119 Base-Backbone interact. energy: -0.279 local terms energy: -151.697269 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -42.503 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: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -448.156344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.156344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.315343 (E_RNA) where: Base-Base interactions energy: -306.405 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.484 local terms energy: -141.426303 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -43.668 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: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -452.592678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.592678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.788151 (E_RNA) where: Base-Base interactions energy: -311.791 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.090 local terms energy: -140.907469 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -431.284564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.284564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.626448 (E_RNA) where: Base-Base interactions energy: -297.186 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.243 local terms energy: -134.197712 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -45.003 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -429.657424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.657424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.143246 (E_RNA) where: Base-Base interactions energy: -301.175 where: short stacking energy: -131.092 Base-Backbone interact. energy: -0.064 local terms energy: -129.904807 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -380.375708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.375708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.539200 (E_RNA) where: Base-Base interactions energy: -257.136 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.159 local terms energy: -123.244491 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -357.258718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.258718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.494737 (E_RNA) where: Base-Base interactions energy: -241.478 where: short stacking energy: -109.051 Base-Backbone interact. energy: -0.386 local terms energy: -115.630137 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -362.728601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.728601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.776114 (E_RNA) where: Base-Base interactions energy: -243.088 where: short stacking energy: -112.505 Base-Backbone interact. energy: -0.299 local terms energy: -119.388880 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -33.471 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: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -351.312357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.312357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.942272 (E_RNA) where: Base-Base interactions energy: -236.366 where: short stacking energy: -112.673 Base-Backbone interact. energy: -0.363 local terms energy: -115.213341 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -29.623 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: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -479.544945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.544945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.392674 (E_RNA) where: Base-Base interactions energy: -329.641 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.007 local terms energy: -150.744378 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -462.360587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.360587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.764309 (E_RNA) where: Base-Base interactions energy: -315.127 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.498 local terms energy: -147.139107 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -464.306516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.306516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.677310 (E_RNA) where: Base-Base interactions energy: -326.553 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.063 local terms energy: -138.061430 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -45.195 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: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -454.412582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.412582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.842056 (E_RNA) where: Base-Base interactions energy: -312.608 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.258 local terms energy: -141.975820 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -46.210 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -435.183969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.183969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.266787 (E_RNA) where: Base-Base interactions energy: -300.548 where: short stacking energy: -130.696 Base-Backbone interact. energy: -0.456 local terms energy: -136.262250 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -437.835661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.835661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.430156 (E_RNA) where: Base-Base interactions energy: -299.215 where: short stacking energy: -137.927 Base-Backbone interact. energy: -0.372 local terms energy: -138.843047 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -369.382148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.382148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.936027 (E_RNA) where: Base-Base interactions energy: -256.235 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.112 local terms energy: -113.589518 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -32.925 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: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -380.359606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.359606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.376418 (E_RNA) where: Base-Base interactions energy: -253.477 where: short stacking energy: -124.007 Base-Backbone interact. energy: -0.661 local terms energy: -126.238741 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -30.202 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: 426 Temperature: 1.300000 Total energy: -357.842918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.842918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.057936 (E_RNA) where: Base-Base interactions energy: -242.137 where: short stacking energy: -110.740 Base-Backbone interact. energy: -0.344 local terms energy: -115.577571 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -28.166 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: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -348.279502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.279502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.522847 (E_RNA) where: Base-Base interactions energy: -240.295 where: short stacking energy: -113.891 Base-Backbone interact. energy: -0.498 local terms energy: -107.729642 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -33.707 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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -476.465039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.465039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.550511 (E_RNA) where: Base-Base interactions energy: -327.305 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.282 local terms energy: -149.963963 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -469.354316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.354316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.635920 (E_RNA) where: Base-Base interactions energy: -315.042 where: short stacking energy: -142.346 Base-Backbone interact. energy: -0.283 local terms energy: -154.310888 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -40.471 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: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -469.028249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.028249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.698318 (E_RNA) where: Base-Base interactions energy: -322.788 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.001 local terms energy: -148.909241 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -445.828319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.828319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.143813 (E_RNA) where: Base-Base interactions energy: -309.083 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.290 local terms energy: -136.770913 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -432.448156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.448156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.799069 (E_RNA) where: Base-Base interactions energy: -298.673 where: short stacking energy: -130.617 Base-Backbone interact. energy: -0.803 local terms energy: -133.322564 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -376.544106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.544106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.620636 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -127.958 Base-Backbone interact. energy: 0.876 local terms energy: -123.174911 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -411.620274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.620274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.269825 (E_RNA) where: Base-Base interactions energy: -285.925 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.748 local terms energy: -125.596432 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -380.900289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.900289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.271795 (E_RNA) where: Base-Base interactions energy: -259.461 where: short stacking energy: -124.182 Base-Backbone interact. energy: -0.079 local terms energy: -121.731933 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -33.586 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: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -374.189535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.189535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.368040 (E_RNA) where: Base-Base interactions energy: -261.888 where: short stacking energy: -115.165 Base-Backbone interact. energy: -0.141 local terms energy: -112.339932 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -334.015473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.015473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.474909 (E_RNA) where: Base-Base interactions energy: -227.286 where: short stacking energy: -102.156 Base-Backbone interact. energy: -0.158 local terms energy: -108.031522 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -473.688819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.688819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.910462 (E_RNA) where: Base-Base interactions energy: -324.658 where: short stacking energy: -144.372 Base-Backbone interact. energy: 0.723 local terms energy: -150.975719 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -473.515973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.515973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.679864 (E_RNA) where: Base-Base interactions energy: -330.031 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.368 local terms energy: -143.281304 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -458.202062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.202062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.664908 (E_RNA) where: Base-Base interactions energy: -314.042 where: short stacking energy: -147.024 Base-Backbone interact. energy: 0.301 local terms energy: -145.923784 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -446.998246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.998246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.196754 (E_RNA) where: Base-Base interactions energy: -304.571 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.029 local terms energy: -142.597023 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -44.031 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -433.008260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.008260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.514259 (E_RNA) where: Base-Base interactions energy: -301.690 where: short stacking energy: -128.121 Base-Backbone interact. energy: -0.042 local terms energy: -131.781855 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -37.430 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: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -372.917254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.917254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.394530 (E_RNA) where: Base-Base interactions energy: -257.970 where: short stacking energy: -113.967 Base-Backbone interact. energy: -0.704 local terms energy: -115.720259 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -373.513534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.513534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.353185 (E_RNA) where: Base-Base interactions energy: -242.746 where: short stacking energy: -107.463 Base-Backbone interact. energy: -0.166 local terms energy: -132.441493 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -387.279277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.279277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.546940 (E_RNA) where: Base-Base interactions energy: -259.416 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.088 local terms energy: -130.043221 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -357.156732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.156732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.049405 (E_RNA) where: Base-Base interactions energy: -234.562 where: short stacking energy: -106.183 Base-Backbone interact. energy: -0.260 local terms energy: -125.227384 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 2.893 (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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -321.278731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.278731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.720646 (E_RNA) where: Base-Base interactions energy: -218.652 where: short stacking energy: -90.178 Base-Backbone interact. energy: -0.660 local terms energy: -103.408618 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -475.209351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.209351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.499261 (E_RNA) where: Base-Base interactions energy: -327.899 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.012 local terms energy: -148.588573 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -458.877352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.877352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.753037 (E_RNA) where: Base-Base interactions energy: -307.854 where: short stacking energy: -144.838 Base-Backbone interact. energy: -0.015 local terms energy: -153.883106 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -468.644788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.644788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.868264 (E_RNA) where: Base-Base interactions energy: -329.307 where: short stacking energy: -140.980 Base-Backbone interact. energy: -1.085 local terms energy: -138.476288 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -435.267217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.267217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.669495 (E_RNA) where: Base-Base interactions energy: -300.126 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.981 local terms energy: -134.562909 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -423.478936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.478936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.711050 (E_RNA) where: Base-Base interactions energy: -293.425 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.657 local terms energy: -129.628704 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -33.820 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: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -368.455624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.455624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.544128 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -116.204 Base-Backbone interact. energy: 0.989 local terms energy: -119.639666 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -390.910036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.910036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.366613 (E_RNA) where: Base-Base interactions energy: -256.053 where: short stacking energy: -118.487 Base-Backbone interact. energy: 1.287 local terms energy: -136.600499 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -391.354980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.354980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.582827 (E_RNA) where: Base-Base interactions energy: -274.280 where: short stacking energy: -132.534 Base-Backbone interact. energy: -0.333 local terms energy: -116.969511 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -36.374 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -376.957625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.957625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.054476 (E_RNA) where: Base-Base interactions energy: -244.201 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.025 local terms energy: -132.828941 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -32.184 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -373.768783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.768783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.302671 (E_RNA) where: Base-Base interactions energy: -255.604 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.716 local terms energy: -118.982628 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -478.852602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.852602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.537225 (E_RNA) where: Base-Base interactions energy: -332.732 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.004 local terms energy: -147.800818 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -470.619649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.619649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.130751 (E_RNA) where: Base-Base interactions energy: -329.983 where: short stacking energy: -150.625 Base-Backbone interact. energy: -0.007 local terms energy: -142.140889 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -455.036395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.036395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.068991 (E_RNA) where: Base-Base interactions energy: -299.535 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.380 local terms energy: -155.154480 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -43.215 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: 430 Temperature: 1.050000 Total energy: -466.515344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.515344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.783593 (E_RNA) where: Base-Base interactions energy: -316.029 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.071 local terms energy: -150.683877 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -426.578084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.578084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.790166 (E_RNA) where: Base-Base interactions energy: -287.713 where: short stacking energy: -136.895 Base-Backbone interact. energy: -0.407 local terms energy: -138.670258 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -389.246618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.246618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.466168 (E_RNA) where: Base-Base interactions energy: -264.809 where: short stacking energy: -117.142 Base-Backbone interact. energy: -0.429 local terms energy: -124.228028 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -389.504349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.504349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.862440 (E_RNA) where: Base-Base interactions energy: -261.233 where: short stacking energy: -116.468 Base-Backbone interact. energy: -0.208 local terms energy: -129.421680 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -380.226761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.226761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.331311 (E_RNA) where: Base-Base interactions energy: -252.134 where: short stacking energy: -119.097 Base-Backbone interact. energy: 0.131 local terms energy: -130.328518 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -389.138646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.138646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.017032 (E_RNA) where: Base-Base interactions energy: -269.646 where: short stacking energy: -121.461 Base-Backbone interact. energy: -0.250 local terms energy: -121.120557 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -33.246 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: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -362.435705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.435705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.881349 (E_RNA) where: Base-Base interactions energy: -243.596 where: short stacking energy: -121.882 Base-Backbone interact. energy: -0.108 local terms energy: -119.178161 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -466.075508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.075508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.216678 (E_RNA) where: Base-Base interactions energy: -312.176 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.622 local terms energy: -153.419436 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -458.797250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.797250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.824676 (E_RNA) where: Base-Base interactions energy: -305.711 where: short stacking energy: -147.159 Base-Backbone interact. energy: 0.537 local terms energy: -153.651066 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -44.239 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: 431 Temperature: 1.000000 Total energy: -448.276190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.276190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.467692 (E_RNA) where: Base-Base interactions energy: -303.471 where: short stacking energy: -137.274 Base-Backbone interact. energy: -0.001 local terms energy: -144.995626 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -43.811 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: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -439.771856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.771856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.914113 (E_RNA) where: Base-Base interactions energy: -301.850 where: short stacking energy: -134.155 Base-Backbone interact. energy: -0.196 local terms energy: -137.867680 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -39.022 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: 431 Temperature: 1.100000 Total energy: -440.532777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.532777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.625751 (E_RNA) where: Base-Base interactions energy: -297.599 where: short stacking energy: -136.274 Base-Backbone interact. energy: -0.004 local terms energy: -143.022713 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -410.644612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.644612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.026032 (E_RNA) where: Base-Base interactions energy: -276.434 where: short stacking energy: -117.619 Base-Backbone interact. energy: -0.319 local terms energy: -135.273165 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -378.770503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.770503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.699720 (E_RNA) where: Base-Base interactions energy: -265.493 where: short stacking energy: -109.984 Base-Backbone interact. energy: -0.173 local terms energy: -115.033896 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -374.584323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.584323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.875302 (E_RNA) where: Base-Base interactions energy: -254.253 where: short stacking energy: -113.301 Base-Backbone interact. energy: 0.245 local terms energy: -120.866777 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -31.852 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: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -375.373602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.373602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.525510 (E_RNA) where: Base-Base interactions energy: -249.741 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.039 local terms energy: -125.745796 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -34.248 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: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -341.289128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.289128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.617536 (E_RNA) where: Base-Base interactions energy: -238.758 where: short stacking energy: -100.923 Base-Backbone interact. energy: 0.936 local terms energy: -103.795586 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -470.891220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.891220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.952873 (E_RNA) where: Base-Base interactions energy: -319.269 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.066 local terms energy: -151.618405 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -44.758 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: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -463.290911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.290911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.311056 (E_RNA) where: Base-Base interactions energy: -314.993 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.472 local terms energy: -147.846066 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -455.949287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.949287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.989171 (E_RNA) where: Base-Base interactions energy: -309.694 where: short stacking energy: -146.026 Base-Backbone interact. energy: -0.237 local terms energy: -146.058836 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -45.056 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: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -447.051271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.051271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.061763 (E_RNA) where: Base-Base interactions energy: -307.561 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.316 local terms energy: -139.184475 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -438.513805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.513805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.679929 (E_RNA) where: Base-Base interactions energy: -296.961 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.094 local terms energy: -141.624964 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -421.250646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.250646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.566323 (E_RNA) where: Base-Base interactions energy: -294.116 where: short stacking energy: -128.922 Base-Backbone interact. energy: 0.095 local terms energy: -127.545149 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -42.271 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -387.630230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.630230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.724154 (E_RNA) where: Base-Base interactions energy: -263.562 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.247 local terms energy: -123.915110 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -398.466288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.466288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.667784 (E_RNA) where: Base-Base interactions energy: -271.183 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.419 local terms energy: -128.066311 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -359.277983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.277983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.557830 (E_RNA) where: Base-Base interactions energy: -226.254 where: short stacking energy: -108.021 Base-Backbone interact. energy: -0.068 local terms energy: -133.236053 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -32.394 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -332.861796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.861796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.861020 (E_RNA) where: Base-Base interactions energy: -233.717 where: short stacking energy: -101.218 Base-Backbone interact. energy: -0.364 local terms energy: -99.779870 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.999 (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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -461.404010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.404010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.746271 (E_RNA) where: Base-Base interactions energy: -311.061 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.874 local terms energy: -149.810392 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -42.842 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: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -466.361320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.361320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.476204 (E_RNA) where: Base-Base interactions energy: -310.749 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.710 local terms energy: -155.016920 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -45.850 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: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -453.265681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.265681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.137088 (E_RNA) where: Base-Base interactions energy: -310.703 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.006 local terms energy: -143.428140 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -38.752 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -427.397845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.397845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.625605 (E_RNA) where: Base-Base interactions energy: -300.065 where: short stacking energy: -137.455 Base-Backbone interact. energy: -0.053 local terms energy: -129.507521 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 2.228 (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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -447.992076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.992076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.063970 (E_RNA) where: Base-Base interactions energy: -303.018 where: short stacking energy: -144.840 Base-Backbone interact. energy: -0.600 local terms energy: -144.445781 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -432.654228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.654228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.842553 (E_RNA) where: Base-Base interactions energy: -295.809 where: short stacking energy: -132.455 Base-Backbone interact. energy: -0.728 local terms energy: -136.305249 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -41.160 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -392.078079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.078079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.173494 (E_RNA) where: Base-Base interactions energy: -262.341 where: short stacking energy: -117.060 Base-Backbone interact. energy: -0.298 local terms energy: -129.535100 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -32.990 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: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -357.677775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.677775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.803481 (E_RNA) where: Base-Base interactions energy: -242.843 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.197 local terms energy: -114.763588 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -372.771212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.771212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.510830 (E_RNA) where: Base-Base interactions energy: -257.956 where: short stacking energy: -117.815 Base-Backbone interact. energy: -0.280 local terms energy: -116.274302 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 1.740 (S_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: -348.195829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.195829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.699260 (E_RNA) where: Base-Base interactions energy: -236.807 where: short stacking energy: -112.281 Base-Backbone interact. energy: 0.815 local terms energy: -112.707224 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -469.954515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.954515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.248832 (E_RNA) where: Base-Base interactions energy: -317.193 where: short stacking energy: -143.495 Base-Backbone interact. energy: 2.173 local terms energy: -155.229192 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -450.756420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.756420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.921608 (E_RNA) where: Base-Base interactions energy: -304.311 where: short stacking energy: -147.270 Base-Backbone interact. energy: 0.032 local terms energy: -146.643003 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -455.980248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.980248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.370026 (E_RNA) where: Base-Base interactions energy: -315.164 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.016 local terms energy: -141.189852 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -431.331998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.331998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.656224 (E_RNA) where: Base-Base interactions energy: -293.179 where: short stacking energy: -143.112 Base-Backbone interact. energy: 0.531 local terms energy: -139.008265 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -42.281 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: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -432.463378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.463378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.817572 (E_RNA) where: Base-Base interactions energy: -297.654 where: short stacking energy: -137.666 Base-Backbone interact. energy: 0.002 local terms energy: -135.165111 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -444.626884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.626884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.393481 (E_RNA) where: Base-Base interactions energy: -298.354 where: short stacking energy: -137.006 Base-Backbone interact. energy: -0.558 local terms energy: -147.481737 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -43.341 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: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -379.007111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.007111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.149355 (E_RNA) where: Base-Base interactions energy: -253.448 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.519 local terms energy: -125.182227 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -30.011 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: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -411.329863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.329863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.960226 (E_RNA) where: Base-Base interactions energy: -286.724 where: short stacking energy: -118.106 Base-Backbone interact. energy: -0.097 local terms energy: -125.139187 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -38.166 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: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -350.224292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.224292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.760357 (E_RNA) where: Base-Base interactions energy: -245.423 where: short stacking energy: -106.036 Base-Backbone interact. energy: -0.452 local terms energy: -104.884993 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -348.580339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.580339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.741381 (E_RNA) where: Base-Base interactions energy: -237.635 where: short stacking energy: -114.484 Base-Backbone interact. energy: -0.193 local terms energy: -111.913227 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -480.909777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.909777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.373760 (E_RNA) where: Base-Base interactions energy: -322.793 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.042 local terms energy: -158.538793 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -472.968168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.968168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.807972 (E_RNA) where: Base-Base interactions energy: -317.981 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.759 local terms energy: -156.067871 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -447.378503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.378503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.192665 (E_RNA) where: Base-Base interactions energy: -301.830 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.361 local terms energy: -146.001355 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -441.175529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.175529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.780365 (E_RNA) where: Base-Base interactions energy: -294.937 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.159 local terms energy: -146.684635 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -45.052 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: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -428.778540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.778540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.535703 (E_RNA) where: Base-Base interactions energy: -292.718 where: short stacking energy: -146.685 Base-Backbone interact. energy: -0.055 local terms energy: -137.762202 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 1.757 (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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -400.839411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.839411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.862566 (E_RNA) where: Base-Base interactions energy: -267.840 where: short stacking energy: -126.855 Base-Backbone interact. energy: -0.347 local terms energy: -132.675914 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -414.762678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.762678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.306699 (E_RNA) where: Base-Base interactions energy: -291.396 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.008 local terms energy: -123.902623 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -401.542853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.542853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.830642 (E_RNA) where: Base-Base interactions energy: -278.472 where: short stacking energy: -122.129 Base-Backbone interact. energy: 1.060 local terms energy: -125.419000 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -378.370896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.370896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.510109 (E_RNA) where: Base-Base interactions energy: -262.372 where: short stacking energy: -118.168 Base-Backbone interact. energy: -0.388 local terms energy: -115.750259 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -328.495574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.495574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.396848 (E_RNA) where: Base-Base interactions energy: -228.949 where: short stacking energy: -107.352 Base-Backbone interact. energy: -0.157 local terms energy: -102.290426 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -472.986792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.986792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.587640 (E_RNA) where: Base-Base interactions energy: -321.659 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.798 local terms energy: -151.131421 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -459.236230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.236230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.472261 (E_RNA) where: Base-Base interactions energy: -304.766 where: short stacking energy: -137.508 Base-Backbone interact. energy: 0.831 local terms energy: -155.536987 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -449.286166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.286166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.618374 (E_RNA) where: Base-Base interactions energy: -300.965 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.042 local terms energy: -148.611337 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -451.660077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.660077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.914921 (E_RNA) where: Base-Base interactions energy: -309.772 where: short stacking energy: -132.185 Base-Backbone interact. energy: -0.286 local terms energy: -141.856829 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -40.491 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: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -437.139250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.139250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.479161 (E_RNA) where: Base-Base interactions energy: -295.233 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.058 local terms energy: -142.188417 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -419.647481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.647481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.898057 (E_RNA) where: Base-Base interactions energy: -301.013 where: short stacking energy: -126.780 Base-Backbone interact. energy: -0.033 local terms energy: -118.852298 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -386.480290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.480290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.058211 (E_RNA) where: Base-Base interactions energy: -263.127 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.011 local terms energy: -124.919870 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -358.720828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.720828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.130290 (E_RNA) where: Base-Base interactions energy: -244.947 where: short stacking energy: -113.838 Base-Backbone interact. energy: -0.099 local terms energy: -115.083683 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -354.887064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.887064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.617820 (E_RNA) where: Base-Base interactions energy: -253.321 where: short stacking energy: -102.590 Base-Backbone interact. energy: 0.245 local terms energy: -102.541981 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -329.004934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.004934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.853378 (E_RNA) where: Base-Base interactions energy: -217.632 where: short stacking energy: -91.978 Base-Backbone interact. energy: 3.650 local terms energy: -115.871296 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -471.505669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.505669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.616786 (E_RNA) where: Base-Base interactions energy: -327.641 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.240 local terms energy: -145.735410 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -45.610 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: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -463.065603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.065603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.275384 (E_RNA) where: Base-Base interactions energy: -310.881 where: short stacking energy: -145.492 Base-Backbone interact. energy: -0.348 local terms energy: -152.046015 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -43.298 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -453.145543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.145543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.145543 (E_RNA) where: Base-Base interactions energy: -308.560 where: short stacking energy: -133.665 Base-Backbone interact. energy: -0.869 local terms energy: -143.716548 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -443.795982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.795982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.912183 (E_RNA) where: Base-Base interactions energy: -299.008 where: short stacking energy: -138.694 Base-Backbone interact. energy: -0.083 local terms energy: -144.820937 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -438.310557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.310557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.503501 (E_RNA) where: Base-Base interactions energy: -301.040 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.535 local terms energy: -136.928065 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -411.927576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.927576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.167681 (E_RNA) where: Base-Base interactions energy: -284.561 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.070 local terms energy: -127.536874 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -34.192 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: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -383.728441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.728441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.209491 (E_RNA) where: Base-Base interactions energy: -255.218 where: short stacking energy: -114.755 Base-Backbone interact. energy: -0.215 local terms energy: -128.776374 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -373.026389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.026389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.621511 (E_RNA) where: Base-Base interactions energy: -252.935 where: short stacking energy: -115.930 Base-Backbone interact. energy: -0.853 local terms energy: -119.833383 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -351.558718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.558718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.558718 (E_RNA) where: Base-Base interactions energy: -232.486 where: short stacking energy: -108.769 Base-Backbone interact. energy: -0.314 local terms energy: -118.759220 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -341.347547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.347547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.215193 (E_RNA) where: Base-Base interactions energy: -233.537 where: short stacking energy: -116.371 Base-Backbone interact. energy: 2.127 local terms energy: -110.804695 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -466.595794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.595794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.803982 (E_RNA) where: Base-Base interactions energy: -310.014 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.066 local terms energy: -156.724332 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -42.817 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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -463.192534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.192534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.006046 (E_RNA) where: Base-Base interactions energy: -316.298 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.912 local terms energy: -146.796147 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.814 (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: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -470.914184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.914184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.191135 (E_RNA) where: Base-Base interactions energy: -327.198 where: short stacking energy: -146.616 Base-Backbone interact. energy: -0.525 local terms energy: -143.468380 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -456.448034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.448034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.030497 (E_RNA) where: Base-Base interactions energy: -310.887 where: short stacking energy: -146.062 Base-Backbone interact. energy: -0.003 local terms energy: -147.140625 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -433.271172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.271172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.746362 (E_RNA) where: Base-Base interactions energy: -291.315 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.001 local terms energy: -142.430284 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -398.170076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.170076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.162901 (E_RNA) where: Base-Base interactions energy: -268.681 where: short stacking energy: -124.464 Base-Backbone interact. energy: -0.456 local terms energy: -132.026354 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -38.691 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -412.527018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.527018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.681049 (E_RNA) where: Base-Base interactions energy: -278.264 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.077 local terms energy: -134.339792 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -38.658 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: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -386.549119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.549119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.805521 (E_RNA) where: Base-Base interactions energy: -257.424 where: short stacking energy: -128.543 Base-Backbone interact. energy: -0.045 local terms energy: -129.336173 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -358.844763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.844763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.814627 (E_RNA) where: Base-Base interactions energy: -248.332 where: short stacking energy: -108.725 Base-Backbone interact. energy: -0.287 local terms energy: -111.195095 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -347.573170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.573170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.491921 (E_RNA) where: Base-Base interactions energy: -235.294 where: short stacking energy: -111.232 Base-Backbone interact. energy: -0.241 local terms energy: -112.956921 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -464.314483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.314483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.422391 (E_RNA) where: Base-Base interactions energy: -311.297 where: short stacking energy: -145.526 Base-Backbone interact. energy: -1.221 local terms energy: -151.903809 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -45.833 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: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -469.650243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.650243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.739169 (E_RNA) where: Base-Base interactions energy: -328.553 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.272 local terms energy: -140.914560 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -42.105 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: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -457.104898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.104898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.546215 (E_RNA) where: Base-Base interactions energy: -310.688 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.190 local terms energy: -146.667546 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -452.592937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.592937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.028565 (E_RNA) where: Base-Base interactions energy: -308.559 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.016 local terms energy: -144.454435 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -43.710 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: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -435.569516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.569516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.371638 (E_RNA) where: Base-Base interactions energy: -295.220 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.004 local terms energy: -142.147083 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -41.612 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: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -424.063766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.063766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.269922 (E_RNA) where: Base-Base interactions energy: -282.900 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.903 local terms energy: -140.466670 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -46.537 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -385.888972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.888972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.192634 (E_RNA) where: Base-Base interactions energy: -249.036 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.281 local terms energy: -136.875598 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -396.186703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.186703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.388846 (E_RNA) where: Base-Base interactions energy: -271.700 where: short stacking energy: -119.770 Base-Backbone interact. energy: -0.488 local terms energy: -124.201023 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -40.963 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -341.529725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.529725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.616921 (E_RNA) where: Base-Base interactions energy: -239.108 where: short stacking energy: -102.074 Base-Backbone interact. energy: -0.983 local terms energy: -104.526548 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -29.312 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -365.473164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.473164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.163919 (E_RNA) where: Base-Base interactions energy: -242.971 where: short stacking energy: -101.800 Base-Backbone interact. energy: -0.174 local terms energy: -123.019495 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -27.823 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: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -476.225355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.225355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.444004 (E_RNA) where: Base-Base interactions energy: -337.506 where: short stacking energy: -145.043 Base-Backbone interact. energy: -0.609 local terms energy: -138.328900 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -41.553 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -455.324210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.324210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.389211 (E_RNA) where: Base-Base interactions energy: -311.156 where: short stacking energy: -130.301 Base-Backbone interact. energy: -1.085 local terms energy: -143.147810 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -443.596428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.596428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.185999 (E_RNA) where: Base-Base interactions energy: -304.436 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.002 local terms energy: -140.747906 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -43.872 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: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -459.116828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.116828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.147427 (E_RNA) where: Base-Base interactions energy: -305.418 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.071 local terms energy: -153.658412 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -425.233627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.233627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.520379 (E_RNA) where: Base-Base interactions energy: -291.577 where: short stacking energy: -140.562 Base-Backbone interact. energy: 1.429 local terms energy: -135.372367 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -40.777 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -401.692407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.692407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.128449 (E_RNA) where: Base-Base interactions energy: -260.854 where: short stacking energy: -126.236 Base-Backbone interact. energy: -0.365 local terms energy: -141.909465 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -388.458835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.458835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.742314 (E_RNA) where: Base-Base interactions energy: -258.796 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.742 local terms energy: -129.205120 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -38.611 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: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -391.151301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.151301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.343125 (E_RNA) where: Base-Base interactions energy: -264.535 where: short stacking energy: -122.949 Base-Backbone interact. energy: -0.871 local terms energy: -127.937614 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 2.192 (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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -368.870484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.870484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.212951 (E_RNA) where: Base-Base interactions energy: -242.901 where: short stacking energy: -120.486 Base-Backbone interact. energy: -0.285 local terms energy: -126.026527 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -34.365 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: 440 Temperature: 1.350000 Total energy: -345.187793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.187793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.392208 (E_RNA) where: Base-Base interactions energy: -234.278 where: short stacking energy: -116.899 Base-Backbone interact. energy: -0.571 local terms energy: -110.543234 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -29.448 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: 441 Temperature: 0.900000 Total energy: -469.189490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.189490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.598069 (E_RNA) where: Base-Base interactions energy: -319.132 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.707 local terms energy: -149.758473 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -45.245 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: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -449.023467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.023467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.207512 (E_RNA) where: Base-Base interactions energy: -299.466 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.005 local terms energy: -149.736642 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -449.724690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.724690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.839296 (E_RNA) where: Base-Base interactions energy: -309.843 where: short stacking energy: -145.056 Base-Backbone interact. energy: -1.159 local terms energy: -138.837454 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -440.956246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.956246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.054804 (E_RNA) where: Base-Base interactions energy: -299.043 where: short stacking energy: -128.042 Base-Backbone interact. energy: -0.165 local terms energy: -141.847415 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -38.909 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: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -442.776161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.776161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.158981 (E_RNA) where: Base-Base interactions energy: -304.549 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.324 local terms energy: -138.286141 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -406.284777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.284777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.491316 (E_RNA) where: Base-Base interactions energy: -280.599 where: short stacking energy: -129.943 Base-Backbone interact. energy: -0.573 local terms energy: -125.319364 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -392.728971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.728971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.890144 (E_RNA) where: Base-Base interactions energy: -266.005 where: short stacking energy: -123.184 Base-Backbone interact. energy: -0.044 local terms energy: -127.841910 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -372.248977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.248977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.364628 (E_RNA) where: Base-Base interactions energy: -247.201 where: short stacking energy: -116.516 Base-Backbone interact. energy: 0.859 local terms energy: -126.022589 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -365.590347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.590347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.790066 (E_RNA) where: Base-Base interactions energy: -241.448 where: short stacking energy: -111.121 Base-Backbone interact. energy: -0.194 local terms energy: -126.148275 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -362.314103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.314103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.776637 (E_RNA) where: Base-Base interactions energy: -249.374 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.173 local terms energy: -113.230376 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -29.815 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -467.649749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.649749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.817915 (E_RNA) where: Base-Base interactions energy: -315.633 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.004 local terms energy: -152.180910 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -43.229 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: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -457.074811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.074811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.229514 (E_RNA) where: Base-Base interactions energy: -316.935 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.044 local terms energy: -140.250536 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -42.442 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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -441.781270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.781270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.298698 (E_RNA) where: Base-Base interactions energy: -295.859 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.129 local terms energy: -146.311438 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -430.950375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.950375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.028981 (E_RNA) where: Base-Base interactions energy: -295.953 where: short stacking energy: -115.771 Base-Backbone interact. energy: -0.684 local terms energy: -134.392540 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -34.522 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: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -441.669208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.669208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.977365 (E_RNA) where: Base-Base interactions energy: -300.352 where: short stacking energy: -126.182 Base-Backbone interact. energy: -0.018 local terms energy: -141.607184 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -37.871 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: 442 Temperature: 1.150000 Total energy: -409.082737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.082737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.213649 (E_RNA) where: Base-Base interactions energy: -285.444 where: short stacking energy: -124.614 Base-Backbone interact. energy: -0.386 local terms energy: -123.383204 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -36.594 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -364.290924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.290924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.494796 (E_RNA) where: Base-Base interactions energy: -253.251 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.155 local terms energy: -111.088706 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -8.961 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -356.127017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.127017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.255994 (E_RNA) where: Base-Base interactions energy: -241.939 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.010 local terms energy: -115.307142 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -348.240035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.240035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.642191 (E_RNA) where: Base-Base interactions energy: -238.585 where: short stacking energy: -115.977 Base-Backbone interact. energy: -0.052 local terms energy: -110.005361 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -363.915047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.915047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.167025 (E_RNA) where: Base-Base interactions energy: -247.889 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.088 local terms energy: -116.190020 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -34.971 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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -468.743538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.743538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.883823 (E_RNA) where: Base-Base interactions energy: -314.952 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.199 local terms energy: -153.732900 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -44.395 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: 443 Temperature: 0.950000 Total energy: -448.527043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.527043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.943712 (E_RNA) where: Base-Base interactions energy: -295.137 where: short stacking energy: -137.518 Base-Backbone interact. energy: -0.061 local terms energy: -153.746114 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -444.454239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.454239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.572462 (E_RNA) where: Base-Base interactions energy: -289.267 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.640 local terms energy: -154.665510 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -454.558487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.558487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.651398 (E_RNA) where: Base-Base interactions energy: -309.495 where: short stacking energy: -134.363 Base-Backbone interact. energy: -0.913 local terms energy: -144.242821 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -438.560096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.560096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.393069 (E_RNA) where: Base-Base interactions energy: -299.906 where: short stacking energy: -132.870 Base-Backbone interact. energy: -0.083 local terms energy: -139.404468 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -401.366584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.366584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.425327 (E_RNA) where: Base-Base interactions energy: -267.668 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.304 local terms energy: -133.452800 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -386.445308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.445308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.509938 (E_RNA) where: Base-Base interactions energy: -262.856 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.123 local terms energy: -123.530993 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -32.156 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: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -360.137975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.137975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.795235 (E_RNA) where: Base-Base interactions energy: -247.248 where: short stacking energy: -113.933 Base-Backbone interact. energy: 2.549 local terms energy: -116.096291 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -354.752030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.752030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.634377 (E_RNA) where: Base-Base interactions energy: -237.782 where: short stacking energy: -108.596 Base-Backbone interact. energy: 0.908 local terms energy: -118.759936 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -355.280048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.280048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.835826 (E_RNA) where: Base-Base interactions energy: -243.332 where: short stacking energy: -115.686 Base-Backbone interact. energy: -1.618 local terms energy: -110.885885 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -27.856 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -474.558158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.558158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.755953 (E_RNA) where: Base-Base interactions energy: -311.258 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.165 local terms energy: -163.333395 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -46.311 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: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -455.018481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.018481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.084380 (E_RNA) where: Base-Base interactions energy: -307.145 where: short stacking energy: -138.824 Base-Backbone interact. energy: -0.576 local terms energy: -147.363223 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -42.475 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -449.065856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.065856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.297380 (E_RNA) where: Base-Base interactions energy: -303.025 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.012 local terms energy: -146.260552 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -432.549980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.549980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.043991 (E_RNA) where: Base-Base interactions energy: -303.812 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.275 local terms energy: -128.956473 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -34.492 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: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -437.075457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.075457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.768045 (E_RNA) where: Base-Base interactions energy: -301.656 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.005 local terms energy: -137.107366 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -45.815 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: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -401.260779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.260779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.656691 (E_RNA) where: Base-Base interactions energy: -261.580 where: short stacking energy: -132.204 Base-Backbone interact. energy: -0.178 local terms energy: -139.898726 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -36.465 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: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -415.345499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.345499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.985162 (E_RNA) where: Base-Base interactions energy: -280.465 where: short stacking energy: -128.002 Base-Backbone interact. energy: -0.606 local terms energy: -134.913699 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -371.438880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.438880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.063966 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.022 local terms energy: -113.931526 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -30.829 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -348.935503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.935503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.199089 (E_RNA) where: Base-Base interactions energy: -238.812 where: short stacking energy: -107.973 Base-Backbone interact. energy: -0.197 local terms energy: -110.190143 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -31.646 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: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -356.073280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.073280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.334876 (E_RNA) where: Base-Base interactions energy: -243.422 where: short stacking energy: -114.489 Base-Backbone interact. energy: -0.470 local terms energy: -112.443078 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -29.013 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: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -473.722504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.722504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.961862 (E_RNA) where: Base-Base interactions energy: -317.702 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.055 local terms energy: -156.204273 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -469.219365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.219365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.371926 (E_RNA) where: Base-Base interactions energy: -324.035 where: short stacking energy: -141.008 Base-Backbone interact. energy: -1.292 local terms energy: -144.044276 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -43.535 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: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -448.265713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.265713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.722213 (E_RNA) where: Base-Base interactions energy: -300.736 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.601 local terms energy: -147.385455 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -434.368691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.368691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.733223 (E_RNA) where: Base-Base interactions energy: -296.705 where: short stacking energy: -131.991 Base-Backbone interact. energy: 0.100 local terms energy: -138.127877 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -40.854 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: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -407.785609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.785609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.099060 (E_RNA) where: Base-Base interactions energy: -282.035 where: short stacking energy: -121.414 Base-Backbone interact. energy: -0.171 local terms energy: -125.893162 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -35.683 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: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -412.070882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.070882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.110190 (E_RNA) where: Base-Base interactions energy: -283.176 where: short stacking energy: -132.592 Base-Backbone interact. energy: -0.609 local terms energy: -128.324629 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -38.616 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: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -391.941412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.941412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.276942 (E_RNA) where: Base-Base interactions energy: -255.182 where: short stacking energy: -121.693 Base-Backbone interact. energy: -0.032 local terms energy: -137.062402 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -367.600598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.600598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.988647 (E_RNA) where: Base-Base interactions energy: -248.199 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.376 local terms energy: -119.414013 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -32.166 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -346.311625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.311625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.104821 (E_RNA) where: Base-Base interactions energy: -230.309 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.886 local terms energy: -115.909302 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -350.949853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.949853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.471573 (E_RNA) where: Base-Base interactions energy: -226.847 where: short stacking energy: -95.859 Base-Backbone interact. energy: -0.023 local terms energy: -124.600962 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -30.199 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: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -468.698985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.698985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.734558 (E_RNA) where: Base-Base interactions energy: -339.045 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.822 local terms energy: -128.866988 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -458.338211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.338211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.454630 (E_RNA) where: Base-Base interactions energy: -309.029 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.101 local terms energy: -149.324166 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -42.864 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -461.811620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.811620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.406804 (E_RNA) where: Base-Base interactions energy: -314.977 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.282 local terms energy: -147.147999 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -441.034649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.034649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.080777 (E_RNA) where: Base-Base interactions energy: -306.398 where: short stacking energy: -124.848 Base-Backbone interact. energy: 1.558 local terms energy: -136.240608 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -37.060 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: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -426.080149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.080149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.269062 (E_RNA) where: Base-Base interactions energy: -290.318 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.215 local terms energy: -135.736437 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -395.135072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.135072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.035994 (E_RNA) where: Base-Base interactions energy: -256.942 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.012 local terms energy: -141.081773 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -380.542587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.542587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.805259 (E_RNA) where: Base-Base interactions energy: -252.928 where: short stacking energy: -123.265 Base-Backbone interact. energy: -0.910 local terms energy: -126.967155 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -36.052 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: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -386.495407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.495407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.576315 (E_RNA) where: Base-Base interactions energy: -260.650 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.336 local terms energy: -125.590918 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -33.729 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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -354.448010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.448010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.904318 (E_RNA) where: Base-Base interactions energy: -237.631 where: short stacking energy: -110.121 Base-Backbone interact. energy: -0.013 local terms energy: -117.260811 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -32.193 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: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -364.731937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.731937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.330856 (E_RNA) where: Base-Base interactions energy: -253.540 where: short stacking energy: -110.114 Base-Backbone interact. energy: -0.531 local terms energy: -111.260612 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -465.943376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.943376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.106274 (E_RNA) where: Base-Base interactions energy: -316.289 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.006 local terms energy: -149.810474 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -460.587925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.587925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.937175 (E_RNA) where: Base-Base interactions energy: -312.137 where: short stacking energy: -148.120 Base-Backbone interact. energy: -0.543 local terms energy: -148.257461 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -43.559 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: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -447.093247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.093247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.455902 (E_RNA) where: Base-Base interactions energy: -303.969 where: short stacking energy: -142.233 Base-Backbone interact. energy: 0.053 local terms energy: -143.539539 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -435.803620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.803620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.907815 (E_RNA) where: Base-Base interactions energy: -294.993 where: short stacking energy: -136.076 Base-Backbone interact. energy: -0.152 local terms energy: -140.761989 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -427.403994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.403994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.706228 (E_RNA) where: Base-Base interactions energy: -296.265 where: short stacking energy: -136.918 Base-Backbone interact. energy: -0.201 local terms energy: -131.240104 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -401.023485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.023485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.441518 (E_RNA) where: Base-Base interactions energy: -276.671 where: short stacking energy: -119.345 Base-Backbone interact. energy: -0.380 local terms energy: -127.390873 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -377.999540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.999540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.195885 (E_RNA) where: Base-Base interactions energy: -261.378 where: short stacking energy: -108.417 Base-Backbone interact. energy: -0.228 local terms energy: -116.590431 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -359.003802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.003802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.073008 (E_RNA) where: Base-Base interactions energy: -237.295 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.044 local terms energy: -121.734273 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -385.686878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.686878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.864954 (E_RNA) where: Base-Base interactions energy: -255.390 where: short stacking energy: -106.331 Base-Backbone interact. energy: -0.071 local terms energy: -130.403900 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -337.548069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.548069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.864216 (E_RNA) where: Base-Base interactions energy: -230.430 where: short stacking energy: -109.067 Base-Backbone interact. energy: -0.660 local terms energy: -106.774409 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -27.671 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -470.502613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.502613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.522814 (E_RNA) where: Base-Base interactions energy: -317.077 where: short stacking energy: -151.072 Base-Backbone interact. energy: 0.085 local terms energy: -153.531396 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -45.087 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: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -462.481580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.481580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.678168 (E_RNA) where: Base-Base interactions energy: -317.017 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.250 local terms energy: -145.411177 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -44.460 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -456.793872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.793872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.917521 (E_RNA) where: Base-Base interactions energy: -309.564 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.001 local terms energy: -147.352053 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -433.158383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.158383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.394915 (E_RNA) where: Base-Base interactions energy: -299.886 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.703 local terms energy: -132.805737 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -44.092 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -431.293530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.293530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.766544 (E_RNA) where: Base-Base interactions energy: -288.851 where: short stacking energy: -128.910 Base-Backbone interact. energy: -1.433 local terms energy: -143.482143 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -391.504005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.504005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.699489 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.082 local terms energy: -126.480239 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -31.748 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -376.332181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.332181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.438391 (E_RNA) where: Base-Base interactions energy: -255.547 where: short stacking energy: -119.718 Base-Backbone interact. energy: -0.088 local terms energy: -121.802948 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -385.911252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.911252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.346876 (E_RNA) where: Base-Base interactions energy: -259.921 where: short stacking energy: -117.293 Base-Backbone interact. energy: -0.085 local terms energy: -126.341617 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -360.965409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.965409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.747454 (E_RNA) where: Base-Base interactions energy: -235.017 where: short stacking energy: -121.482 Base-Backbone interact. energy: -0.150 local terms energy: -127.581164 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -369.776902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.776902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.580173 (E_RNA) where: Base-Base interactions energy: -244.567 where: short stacking energy: -108.706 Base-Backbone interact. energy: -0.305 local terms energy: -125.707910 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -468.146600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.146600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.221834 (E_RNA) where: Base-Base interactions energy: -315.559 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.241 local terms energy: -152.422083 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -44.475 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: 449 Temperature: 0.950000 Total energy: -462.004449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.004449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.127806 (E_RNA) where: Base-Base interactions energy: -307.714 where: short stacking energy: -149.733 Base-Backbone interact. energy: -0.005 local terms energy: -154.408545 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -466.097776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.097776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.346846 (E_RNA) where: Base-Base interactions energy: -304.383 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.009 local terms energy: -161.955033 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -45.689 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -447.806240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.806240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.068487 (E_RNA) where: Base-Base interactions energy: -309.792 where: short stacking energy: -142.210 Base-Backbone interact. energy: -0.272 local terms energy: -138.004488 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -40.743 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: 449 Temperature: 1.100000 Total energy: -410.053172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.053172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.105204 (E_RNA) where: Base-Base interactions energy: -264.385 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.414 local terms energy: -145.305960 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -41.492 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -405.648978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.648978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.082145 (E_RNA) where: Base-Base interactions energy: -267.086 where: short stacking energy: -127.043 Base-Backbone interact. energy: -0.116 local terms energy: -138.879265 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -37.422 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: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -377.236828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.236828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.675383 (E_RNA) where: Base-Base interactions energy: -248.255 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.203 local terms energy: -129.217822 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -407.818815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.818815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.208542 (E_RNA) where: Base-Base interactions energy: -286.855 where: short stacking energy: -132.713 Base-Backbone interact. energy: 0.054 local terms energy: -121.407210 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -40.795 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: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -388.594258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.594258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.688214 (E_RNA) where: Base-Base interactions energy: -261.633 where: short stacking energy: -122.794 Base-Backbone interact. energy: -0.313 local terms energy: -126.742842 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -34.145 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: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -360.252532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.252532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.850531 (E_RNA) where: Base-Base interactions energy: -252.549 where: short stacking energy: -118.036 Base-Backbone interact. energy: -0.230 local terms energy: -109.070998 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 1.598 (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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -472.263895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.263895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.378805 (E_RNA) where: Base-Base interactions energy: -313.916 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.001 local terms energy: -158.461519 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -45.486 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -459.717810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.717810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.063821 (E_RNA) where: Base-Base interactions energy: -313.511 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.075 local terms energy: -146.478221 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -44.147 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: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -452.634286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.634286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.408526 (E_RNA) where: Base-Base interactions energy: -305.443 where: short stacking energy: -142.755 Base-Backbone interact. energy: -0.841 local terms energy: -148.124427 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -440.495212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.495212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.171148 (E_RNA) where: Base-Base interactions energy: -296.473 where: short stacking energy: -136.474 Base-Backbone interact. energy: -0.167 local terms energy: -145.531117 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -412.131507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.131507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.338792 (E_RNA) where: Base-Base interactions energy: -274.835 where: short stacking energy: -132.657 Base-Backbone interact. energy: -0.113 local terms energy: -137.391192 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -34.498 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -407.506077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.506077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.739858 (E_RNA) where: Base-Base interactions energy: -282.030 where: short stacking energy: -131.051 Base-Backbone interact. energy: -0.031 local terms energy: -125.678698 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -40.179 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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -389.434619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.434619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.814998 (E_RNA) where: Base-Base interactions energy: -255.678 where: short stacking energy: -131.972 Base-Backbone interact. energy: -0.121 local terms energy: -136.015737 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -39.412 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: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -374.933081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.933081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.931064 (E_RNA) where: Base-Base interactions energy: -253.015 where: short stacking energy: -113.476 Base-Backbone interact. energy: -0.454 local terms energy: -122.462552 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -353.538380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.538380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.702561 (E_RNA) where: Base-Base interactions energy: -243.739 where: short stacking energy: -106.528 Base-Backbone interact. energy: 0.802 local terms energy: -111.765457 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -353.204974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.204974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.414488 (E_RNA) where: Base-Base interactions energy: -239.724 where: short stacking energy: -113.300 Base-Backbone interact. energy: 0.092 local terms energy: -113.782119 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -471.683415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.683415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.795119 (E_RNA) where: Base-Base interactions energy: -312.539 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.054 local terms energy: -159.202404 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -45.508 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: 451 Temperature: 0.950000 Total energy: -462.676480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.676480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.999003 (E_RNA) where: Base-Base interactions energy: -313.881 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.159 local terms energy: -148.958843 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -43.730 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: 451 Temperature: 1.000000 Total energy: -454.101682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.101682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.295813 (E_RNA) where: Base-Base interactions energy: -310.627 where: short stacking energy: -137.981 Base-Backbone interact. energy: 3.096 local terms energy: -147.765200 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -38.464 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -413.875066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.875066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.113197 (E_RNA) where: Base-Base interactions energy: -270.487 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.016 local terms energy: -143.610527 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -39.442 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: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -434.594588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.594588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.891486 (E_RNA) where: Base-Base interactions energy: -296.823 where: short stacking energy: -133.153 Base-Backbone interact. energy: -0.022 local terms energy: -138.047046 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -361.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.029956 (E_RNA) where: Base-Base interactions energy: -248.544 where: short stacking energy: -114.935 Base-Backbone interact. energy: -0.713 local terms energy: -112.773628 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -32.422 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: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -412.820956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.820956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.848095 (E_RNA) where: Base-Base interactions energy: -277.780 where: short stacking energy: -126.382 Base-Backbone interact. energy: -0.162 local terms energy: -134.905796 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -400.387907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.387907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.452109 (E_RNA) where: Base-Base interactions energy: -279.657 where: short stacking energy: -123.432 Base-Backbone interact. energy: -0.171 local terms energy: -122.623331 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 2.064 (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: 451 Temperature: 1.300000 Total energy: -384.617048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.617048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.474307 (E_RNA) where: Base-Base interactions energy: -266.063 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.575 local terms energy: -120.836143 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 2.857 (S_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: 451 Temperature: 1.350000 Total energy: -375.751145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.751145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.106097 (E_RNA) where: Base-Base interactions energy: -262.224 where: short stacking energy: -110.982 Base-Backbone interact. energy: -0.085 local terms energy: -113.797215 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -469.475356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.475356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.593858 (E_RNA) where: Base-Base interactions energy: -319.186 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.051 local terms energy: -150.356054 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.229 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -459.942139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.942139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.157021 (E_RNA) where: Base-Base interactions energy: -310.484 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.683 local terms energy: -148.990023 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -42.928 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: 452 Temperature: 1.000000 Total energy: -450.063992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.063992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.659116 (E_RNA) where: Base-Base interactions energy: -312.415 where: short stacking energy: -141.416 Base-Backbone interact. energy: -1.033 local terms energy: -138.210551 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -439.866356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.866356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.915215 (E_RNA) where: Base-Base interactions energy: -299.045 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.098 local terms energy: -140.772700 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -414.367244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.367244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.579437 (E_RNA) where: Base-Base interactions energy: -287.700 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.118 local terms energy: -126.761003 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -34.859 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: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -375.387334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.387334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.167054 (E_RNA) where: Base-Base interactions energy: -251.317 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.030 local terms energy: -125.819716 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -395.618437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.618437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.970966 (E_RNA) where: Base-Base interactions energy: -275.721 where: short stacking energy: -120.122 Base-Backbone interact. energy: -1.331 local terms energy: -118.918758 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -35.263 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -406.347983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.347983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.022066 (E_RNA) where: Base-Base interactions energy: -271.746 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.095 local terms energy: -136.180442 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 1.674 (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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -366.867656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.867656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.366649 (E_RNA) where: Base-Base interactions energy: -250.439 where: short stacking energy: -110.557 Base-Backbone interact. energy: -0.409 local terms energy: -118.518327 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -32.294 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: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -333.884872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.884872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.142544 (E_RNA) where: Base-Base interactions energy: -231.559 where: short stacking energy: -108.913 Base-Backbone interact. energy: -0.295 local terms energy: -102.288479 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -475.785257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.785257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.863776 (E_RNA) where: Base-Base interactions energy: -320.986 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.342 local terms energy: -154.535331 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -43.279 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: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -461.997311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.997311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.017823 (E_RNA) where: Base-Base interactions energy: -327.778 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.872 local terms energy: -133.367837 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -36.742 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: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -458.469257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.469257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.473835 (E_RNA) where: Base-Base interactions energy: -315.491 where: short stacking energy: -144.931 Base-Backbone interact. energy: 1.857 local terms energy: -144.840078 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -42.342 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: 453 Temperature: 1.050000 Total energy: -448.705722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.705722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.283389 (E_RNA) where: Base-Base interactions energy: -305.737 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.002 local terms energy: -143.544756 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -405.659969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.659969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.742919 (E_RNA) where: Base-Base interactions energy: -281.938 where: short stacking energy: -112.158 Base-Backbone interact. energy: -0.439 local terms energy: -124.366344 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -396.341839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.341839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.618321 (E_RNA) where: Base-Base interactions energy: -274.751 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.702 local terms energy: -121.166093 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -387.678959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.678959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.717102 (E_RNA) where: Base-Base interactions energy: -252.339 where: short stacking energy: -127.763 Base-Backbone interact. energy: -0.090 local terms energy: -135.287836 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -34.334 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: 453 Temperature: 1.250000 Total energy: -428.544415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.544415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.115765 (E_RNA) where: Base-Base interactions energy: -308.841 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.413 local terms energy: -119.861909 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -36.585 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: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -369.793273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.793273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.337211 (E_RNA) where: Base-Base interactions energy: -238.696 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.085 local terms energy: -131.556234 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -336.765224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.765224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.865617 (E_RNA) where: Base-Base interactions energy: -231.919 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.020 local terms energy: -105.926086 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -478.803187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.803187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.832266 (E_RNA) where: Base-Base interactions energy: -333.776 where: short stacking energy: -142.579 Base-Backbone interact. energy: -0.492 local terms energy: -144.564483 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -463.877713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.877713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.943789 (E_RNA) where: Base-Base interactions energy: -309.614 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.288 local terms energy: -154.042149 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -43.906 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: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -452.028611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.028611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.170484 (E_RNA) where: Base-Base interactions energy: -309.747 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.435 local terms energy: -142.988498 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -444.484019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.484019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.805445 (E_RNA) where: Base-Base interactions energy: -297.905 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.291 local terms energy: -146.609104 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -41.422 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: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -448.567270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.567270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.712060 (E_RNA) where: Base-Base interactions energy: -303.231 where: short stacking energy: -130.384 Base-Backbone interact. energy: -0.688 local terms energy: -144.793920 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -415.175420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.175420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.628137 (E_RNA) where: Base-Base interactions energy: -286.094 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.406 local terms energy: -129.127933 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -410.303559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.303559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.630621 (E_RNA) where: Base-Base interactions energy: -293.914 where: short stacking energy: -121.452 Base-Backbone interact. energy: -0.703 local terms energy: -116.013270 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -34.179 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -365.181810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.181810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.269808 (E_RNA) where: Base-Base interactions energy: -241.689 where: short stacking energy: -112.835 Base-Backbone interact. energy: 1.099 local terms energy: -124.680174 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -361.687416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.687416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.710054 (E_RNA) where: Base-Base interactions energy: -251.371 where: short stacking energy: -124.332 Base-Backbone interact. energy: -0.087 local terms energy: -110.251432 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -358.637290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.637290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.774337 (E_RNA) where: Base-Base interactions energy: -245.719 where: short stacking energy: -117.067 Base-Backbone interact. energy: -0.532 local terms energy: -112.523008 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -476.028298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.028298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.156529 (E_RNA) where: Base-Base interactions energy: -326.674 where: short stacking energy: -140.590 Base-Backbone interact. energy: 0.493 local terms energy: -149.976057 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -457.402032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.402032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.713366 (E_RNA) where: Base-Base interactions energy: -305.907 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.093 local terms energy: -151.713309 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -455.748812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.748812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.909322 (E_RNA) where: Base-Base interactions energy: -310.528 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.053 local terms energy: -145.328385 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -431.573127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.573127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.534586 (E_RNA) where: Base-Base interactions energy: -289.512 where: short stacking energy: -134.159 Base-Backbone interact. energy: -0.323 local terms energy: -142.699981 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -431.613306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.613306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.850509 (E_RNA) where: Base-Base interactions energy: -293.066 where: short stacking energy: -145.972 Base-Backbone interact. energy: -0.086 local terms energy: -138.698634 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -44.357 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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -416.544509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.544509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.610885 (E_RNA) where: Base-Base interactions energy: -286.974 where: short stacking energy: -137.181 Base-Backbone interact. energy: -0.057 local terms energy: -129.579924 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -36.083 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: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -398.180070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.180070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.285731 (E_RNA) where: Base-Base interactions energy: -269.685 where: short stacking energy: -119.461 Base-Backbone interact. energy: -0.201 local terms energy: -128.400419 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -380.466509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.466509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.676887 (E_RNA) where: Base-Base interactions energy: -247.670 where: short stacking energy: -122.510 Base-Backbone interact. energy: -0.092 local terms energy: -132.914665 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -39.870 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: 455 Temperature: 1.300000 Total energy: -358.313298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.313298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.559876 (E_RNA) where: Base-Base interactions energy: -236.035 where: short stacking energy: -106.240 Base-Backbone interact. energy: -0.501 local terms energy: -122.023322 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -364.140676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.140676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.508347 (E_RNA) where: Base-Base interactions energy: -244.451 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.079 local terms energy: -121.978175 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -32.490 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: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -473.603820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.603820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.937237 (E_RNA) where: Base-Base interactions energy: -311.447 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.616 local terms energy: -161.873538 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -464.205956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.205956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.506809 (E_RNA) where: Base-Base interactions energy: -324.848 where: short stacking energy: -140.083 Base-Backbone interact. energy: -1.073 local terms energy: -138.586338 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -37.892 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: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -443.192118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.192118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.525554 (E_RNA) where: Base-Base interactions energy: -304.661 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.382 local terms energy: -138.483398 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -440.271405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.271405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463863 (E_RNA) where: Base-Base interactions energy: -303.286 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.153 local terms energy: -138.024881 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -429.106304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.106304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.357284 (E_RNA) where: Base-Base interactions energy: -309.392 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.345 local terms energy: -119.620649 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -435.626114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.626114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.287407 (E_RNA) where: Base-Base interactions energy: -300.534 where: short stacking energy: -130.750 Base-Backbone interact. energy: -0.102 local terms energy: -136.651634 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -40.003 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: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -385.544368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.544368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.709073 (E_RNA) where: Base-Base interactions energy: -267.726 where: short stacking energy: -126.403 Base-Backbone interact. energy: -0.528 local terms energy: -117.454888 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -33.523 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: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -371.185376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.185376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.705626 (E_RNA) where: Base-Base interactions energy: -265.685 where: short stacking energy: -107.644 Base-Backbone interact. energy: -0.594 local terms energy: -105.426296 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -29.123 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: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -363.678835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.678835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.906198 (E_RNA) where: Base-Base interactions energy: -242.881 where: short stacking energy: -108.429 Base-Backbone interact. energy: -0.342 local terms energy: -120.683089 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -335.808038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.808038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.025640 (E_RNA) where: Base-Base interactions energy: -222.105 where: short stacking energy: -106.955 Base-Backbone interact. energy: -0.892 local terms energy: -113.029147 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -25.850 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: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -467.459596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.698064 (E_RNA) where: Base-Base interactions energy: -311.739 where: short stacking energy: -146.594 Base-Backbone interact. energy: 0.135 local terms energy: -156.094542 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -44.935 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: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -457.106929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.106929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.300407 (E_RNA) where: Base-Base interactions energy: -325.853 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.358 local terms energy: -131.089012 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -36.441 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: 457 Temperature: 1.000000 Total energy: -453.455116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.455116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.573194 (E_RNA) where: Base-Base interactions energy: -302.107 where: short stacking energy: -138.771 Base-Backbone interact. energy: -0.458 local terms energy: -151.007584 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -437.728545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.728545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.943699 (E_RNA) where: Base-Base interactions energy: -293.969 where: short stacking energy: -121.734 Base-Backbone interact. energy: -0.762 local terms energy: -143.213251 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -41.446 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: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -432.553257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.553257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.352244 (E_RNA) where: Base-Base interactions energy: -290.923 where: short stacking energy: -129.096 Base-Backbone interact. energy: -0.585 local terms energy: -141.844810 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -43.869 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: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -390.152459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.152459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.886502 (E_RNA) where: Base-Base interactions energy: -263.557 where: short stacking energy: -116.626 Base-Backbone interact. energy: -0.064 local terms energy: -129.266070 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -40.150 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: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -407.353158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.353158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.166009 (E_RNA) where: Base-Base interactions energy: -259.494 where: short stacking energy: -124.604 Base-Backbone interact. energy: -0.070 local terms energy: -148.601829 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -379.483704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.483704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.678082 (E_RNA) where: Base-Base interactions energy: -257.712 where: short stacking energy: -113.323 Base-Backbone interact. energy: -0.635 local terms energy: -121.331259 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -32.109 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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -357.232702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.232702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.403584 (E_RNA) where: Base-Base interactions energy: -242.833 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.839 local terms energy: -115.731494 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -32.213 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: 457 Temperature: 1.350000 Total energy: -361.789670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.789670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.188596 (E_RNA) where: Base-Base interactions energy: -252.740 where: short stacking energy: -102.617 Base-Backbone interact. energy: 1.168 local terms energy: -110.617032 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -470.706707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.706707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.216836 (E_RNA) where: Base-Base interactions energy: -323.239 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.122 local terms energy: -147.855512 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -45.377 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: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -464.030924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.030924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.449269 (E_RNA) where: Base-Base interactions energy: -311.777 where: short stacking energy: -133.512 Base-Backbone interact. energy: -0.321 local terms energy: -152.352135 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -453.687838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.687838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.725736 (E_RNA) where: Base-Base interactions energy: -316.437 where: short stacking energy: -131.325 Base-Backbone interact. energy: -0.223 local terms energy: -137.064905 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -37.449 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: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -442.822528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.822528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.846627 (E_RNA) where: Base-Base interactions energy: -300.957 where: short stacking energy: -137.204 Base-Backbone interact. energy: -0.092 local terms energy: -141.797877 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -41.527 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: 458 Temperature: 1.100000 Total energy: -431.027859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.027859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.422745 (E_RNA) where: Base-Base interactions energy: -296.423 where: short stacking energy: -132.670 Base-Backbone interact. energy: -0.042 local terms energy: -134.958167 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -41.527 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: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -396.418842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.418842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.336479 (E_RNA) where: Base-Base interactions energy: -274.027 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.224 local terms energy: -124.085294 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -383.223194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.223194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.109243 (E_RNA) where: Base-Base interactions energy: -255.543 where: short stacking energy: -118.066 Base-Backbone interact. energy: -0.281 local terms energy: -128.285921 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -410.400992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.400992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.594155 (E_RNA) where: Base-Base interactions energy: -289.897 where: short stacking energy: -140.248 Base-Backbone interact. energy: -0.221 local terms energy: -120.476126 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -380.223013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.223013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.632645 (E_RNA) where: Base-Base interactions energy: -263.096 where: short stacking energy: -124.399 Base-Backbone interact. energy: 1.255 local terms energy: -118.791626 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -367.296337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.296337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.507782 (E_RNA) where: Base-Base interactions energy: -253.923 where: short stacking energy: -109.867 Base-Backbone interact. energy: -1.026 local terms energy: -112.558762 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -476.779376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.779376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.785393 (E_RNA) where: Base-Base interactions energy: -319.812 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.096 local terms energy: -156.877105 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -453.657651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.657651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.791169 (E_RNA) where: Base-Base interactions energy: -310.021 where: short stacking energy: -138.747 Base-Backbone interact. energy: -0.154 local terms energy: -143.616365 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -39.355 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -448.157012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.157012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.421021 (E_RNA) where: Base-Base interactions energy: -316.457 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.249 local terms energy: -131.715759 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -451.444548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.444548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.632213 (E_RNA) where: Base-Base interactions energy: -306.570 where: short stacking energy: -128.291 Base-Backbone interact. energy: -0.112 local terms energy: -144.949328 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -432.922362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.922362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.380921 (E_RNA) where: Base-Base interactions energy: -291.231 where: short stacking energy: -135.549 Base-Backbone interact. energy: -0.303 local terms energy: -141.847111 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -41.194 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: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -429.733253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.733253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.260186 (E_RNA) where: Base-Base interactions energy: -279.010 where: short stacking energy: -135.515 Base-Backbone interact. energy: -0.002 local terms energy: -151.247790 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -375.008409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.008409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.281821 (E_RNA) where: Base-Base interactions energy: -263.737 where: short stacking energy: -120.732 Base-Backbone interact. energy: -0.299 local terms energy: -111.244871 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -32.013 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: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -402.192895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.192895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.907552 (E_RNA) where: Base-Base interactions energy: -279.638 where: short stacking energy: -113.000 Base-Backbone interact. energy: 2.937 local terms energy: -126.206397 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -34.210 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: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -373.649951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.649951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.928890 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.326 local terms energy: -118.853935 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -348.132110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.132110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.368830 (E_RNA) where: Base-Base interactions energy: -230.202 where: short stacking energy: -109.143 Base-Backbone interact. energy: -0.384 local terms energy: -117.782881 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -478.137927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.137927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.193414 (E_RNA) where: Base-Base interactions energy: -312.468 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.663 local terms energy: -165.062631 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -48.706 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -461.793941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.793941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.904608 (E_RNA) where: Base-Base interactions energy: -307.139 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.029 local terms energy: -154.736629 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -460.923913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.923913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.137186 (E_RNA) where: Base-Base interactions energy: -312.989 where: short stacking energy: -144.240 Base-Backbone interact. energy: -0.875 local terms energy: -147.273880 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -434.199793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.199793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.644469 (E_RNA) where: Base-Base interactions energy: -287.998 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.005 local terms energy: -146.641025 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -43.155 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: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -439.573788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.573788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.679370 (E_RNA) where: Base-Base interactions energy: -296.820 where: short stacking energy: -133.051 Base-Backbone interact. energy: -0.173 local terms energy: -142.686613 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -417.354536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.354536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.655534 (E_RNA) where: Base-Base interactions energy: -278.841 where: short stacking energy: -120.832 Base-Backbone interact. energy: -1.133 local terms energy: -137.681969 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -39.583 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: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -425.716346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.716346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.945795 (E_RNA) where: Base-Base interactions energy: -287.248 where: short stacking energy: -122.527 Base-Backbone interact. energy: -0.359 local terms energy: -138.338690 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -381.490154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.490154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.747312 (E_RNA) where: Base-Base interactions energy: -260.459 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.212 local terms energy: -121.076031 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -34.744 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: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -364.768731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.768731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.068871 (E_RNA) where: Base-Base interactions energy: -245.157 where: short stacking energy: -97.923 Base-Backbone interact. energy: -1.529 local terms energy: -118.383391 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -26.211 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: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -344.401501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.401501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.143698 (E_RNA) where: Base-Base interactions energy: -232.360 where: short stacking energy: -105.024 Base-Backbone interact. energy: -0.621 local terms energy: -112.162290 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -28.318 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: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -470.841637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.841637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.886902 (E_RNA) where: Base-Base interactions energy: -314.129 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.631 local terms energy: -156.125977 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -46.524 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: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -459.392629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.392629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.902808 (E_RNA) where: Base-Base interactions energy: -318.862 where: short stacking energy: -134.807 Base-Backbone interact. energy: -1.005 local terms energy: -141.036058 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -446.994512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.994512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.027137 (E_RNA) where: Base-Base interactions energy: -311.845 where: short stacking energy: -131.850 Base-Backbone interact. energy: -0.450 local terms energy: -134.731475 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -35.743 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: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -445.878222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.878222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.923098 (E_RNA) where: Base-Base interactions energy: -306.327 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.781 local terms energy: -138.815036 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -42.662 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -438.268225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.268225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.376423 (E_RNA) where: Base-Base interactions energy: -303.738 where: short stacking energy: -142.373 Base-Backbone interact. energy: -0.026 local terms energy: -134.612595 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -43.217 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -429.475197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.475197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.680741 (E_RNA) where: Base-Base interactions energy: -296.549 where: short stacking energy: -126.802 Base-Backbone interact. energy: 0.360 local terms energy: -133.491460 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -37.154 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: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -414.711364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.711364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.001130 (E_RNA) where: Base-Base interactions energy: -284.061 where: short stacking energy: -120.801 Base-Backbone interact. energy: -0.285 local terms energy: -130.655705 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -367.913971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.913971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.112682 (E_RNA) where: Base-Base interactions energy: -238.288 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.376 local terms energy: -129.448417 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -33.573 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: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -377.101970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.101970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.204314 (E_RNA) where: Base-Base interactions energy: -265.911 where: short stacking energy: -127.880 Base-Backbone interact. energy: -0.117 local terms energy: -113.176411 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -340.748719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.748719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.147886 (E_RNA) where: Base-Base interactions energy: -234.851 where: short stacking energy: -107.581 Base-Backbone interact. energy: -1.033 local terms energy: -106.263305 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -30.638 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: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -469.024031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.024031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.495379 (E_RNA) where: Base-Base interactions energy: -333.459 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.835 local terms energy: -135.201805 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -458.163041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.163041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.572521 (E_RNA) where: Base-Base interactions energy: -309.058 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.043 local terms energy: -149.472335 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -44.648 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: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -446.198378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.198378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.345919 (E_RNA) where: Base-Base interactions energy: -310.047 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.106 local terms energy: -136.192817 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -446.994479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.994479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.366657 (E_RNA) where: Base-Base interactions energy: -310.331 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.194 local terms energy: -136.841912 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -437.265331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.265331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.895414 (E_RNA) where: Base-Base interactions energy: -296.977 where: short stacking energy: -142.399 Base-Backbone interact. energy: -0.462 local terms energy: -140.456932 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -417.132521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.132521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.246559 (E_RNA) where: Base-Base interactions energy: -282.417 where: short stacking energy: -130.830 Base-Backbone interact. energy: -0.550 local terms energy: -134.279687 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -416.235253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.235253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.688921 (E_RNA) where: Base-Base interactions energy: -282.405 where: short stacking energy: -126.742 Base-Backbone interact. energy: -0.365 local terms energy: -133.918489 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -37.431 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -381.802898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.802898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.365863 (E_RNA) where: Base-Base interactions energy: -260.445 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.051 local terms energy: -121.870200 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -38.833 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -379.052379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.052379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.563836 (E_RNA) where: Base-Base interactions energy: -259.450 where: short stacking energy: -113.262 Base-Backbone interact. energy: 0.417 local terms energy: -120.530615 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -308.521915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.521915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.783337 (E_RNA) where: Base-Base interactions energy: -217.712 where: short stacking energy: -95.959 Base-Backbone interact. energy: -0.137 local terms energy: -91.933827 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -27.296 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: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -476.368772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.368772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.486523 (E_RNA) where: Base-Base interactions energy: -328.688 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.942 local terms energy: -146.856249 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -39.386 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -462.847031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.847031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.056125 (E_RNA) where: Base-Base interactions energy: -311.558 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.004 local terms energy: -151.493555 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -444.429562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.429562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.580516 (E_RNA) where: Base-Base interactions energy: -302.460 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.799 local terms energy: -141.321858 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -42.991 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -442.177872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.177872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.300452 (E_RNA) where: Base-Base interactions energy: -308.360 where: short stacking energy: -135.548 Base-Backbone interact. energy: -0.911 local terms energy: -133.029301 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -440.340880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.340880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.472307 (E_RNA) where: Base-Base interactions energy: -302.143 where: short stacking energy: -132.001 Base-Backbone interact. energy: -0.392 local terms energy: -137.938116 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -420.320860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.320860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.494853 (E_RNA) where: Base-Base interactions energy: -287.405 where: short stacking energy: -118.654 Base-Backbone interact. energy: -0.700 local terms energy: -132.389914 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -35.380 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: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -426.158595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.158595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.651950 (E_RNA) where: Base-Base interactions energy: -296.971 where: short stacking energy: -135.641 Base-Backbone interact. energy: -0.064 local terms energy: -130.617264 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -361.749784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.749784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.927032 (E_RNA) where: Base-Base interactions energy: -237.816 where: short stacking energy: -116.245 Base-Backbone interact. energy: -0.101 local terms energy: -124.010330 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -34.478 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: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -367.713004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.713004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.056259 (E_RNA) where: Base-Base interactions energy: -238.966 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.683 local terms energy: -128.407421 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -36.046 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: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -312.984644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.984644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.040590 (E_RNA) where: Base-Base interactions energy: -205.002 where: short stacking energy: -89.526 Base-Backbone interact. energy: -0.266 local terms energy: -108.772481 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 1.056 (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: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -473.710235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.710235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.807616 (E_RNA) where: Base-Base interactions energy: -309.928 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.220 local terms energy: -163.660363 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -47.998 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -467.209388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.209388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.376734 (E_RNA) where: Base-Base interactions energy: -337.891 where: short stacking energy: -144.753 Base-Backbone interact. energy: -0.098 local terms energy: -129.388154 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -450.991324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.991324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.025175 (E_RNA) where: Base-Base interactions energy: -301.860 where: short stacking energy: -139.004 Base-Backbone interact. energy: -0.001 local terms energy: -149.163715 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -46.535 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: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -454.846319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.846319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.956057 (E_RNA) where: Base-Base interactions energy: -305.428 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.207 local terms energy: -149.320632 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.854 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: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -429.751048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.751048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.691499 (E_RNA) where: Base-Base interactions energy: -292.781 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.267 local terms energy: -137.643067 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.940 (S_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: 464 Temperature: 1.150000 Total energy: -434.511917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.511917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.817409 (E_RNA) where: Base-Base interactions energy: -288.374 where: short stacking energy: -137.924 Base-Backbone interact. energy: -0.065 local terms energy: -146.378290 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -42.016 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: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -408.672719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.672719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.929066 (E_RNA) where: Base-Base interactions energy: -288.114 where: short stacking energy: -121.751 Base-Backbone interact. energy: -0.271 local terms energy: -120.544302 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -393.659445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.659445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.744923 (E_RNA) where: Base-Base interactions energy: -267.305 where: short stacking energy: -117.916 Base-Backbone interact. energy: -0.009 local terms energy: -127.431413 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -302.205027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.205027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.985160 (E_RNA) where: Base-Base interactions energy: -195.909 where: short stacking energy: -88.213 Base-Backbone interact. energy: 3.046 local terms energy: -113.122080 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -337.708446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.708446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.346919 (E_RNA) where: Base-Base interactions energy: -222.398 where: short stacking energy: -103.823 Base-Backbone interact. energy: -0.211 local terms energy: -117.737389 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -467.025637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.025637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.040237 (E_RNA) where: Base-Base interactions energy: -311.049 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.789 local terms energy: -155.201608 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -468.321898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.321898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.398711 (E_RNA) where: Base-Base interactions energy: -331.507 where: short stacking energy: -143.978 Base-Backbone interact. energy: -0.847 local terms energy: -136.044108 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -454.345166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.345166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.445132 (E_RNA) where: Base-Base interactions energy: -306.854 where: short stacking energy: -148.480 Base-Backbone interact. energy: -0.015 local terms energy: -147.576397 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -43.486 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -451.506761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.506761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.912093 (E_RNA) where: Base-Base interactions energy: -306.743 where: short stacking energy: -132.961 Base-Backbone interact. energy: -0.356 local terms energy: -146.813370 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -444.950044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.950044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.238609 (E_RNA) where: Base-Base interactions energy: -303.647 where: short stacking energy: -136.455 Base-Backbone interact. energy: -0.094 local terms energy: -144.497161 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -47.029 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: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -442.307690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.307690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.597729 (E_RNA) where: Base-Base interactions energy: -296.834 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.239 local terms energy: -145.524491 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -408.088005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.088005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.353356 (E_RNA) where: Base-Base interactions energy: -279.683 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.395 local terms energy: -128.275433 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -37.444 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: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -376.354919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.354919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.627291 (E_RNA) where: Base-Base interactions energy: -256.288 where: short stacking energy: -112.532 Base-Backbone interact. energy: -1.264 local terms energy: -119.075931 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -35.488 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: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -340.805779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.805779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.270172 (E_RNA) where: Base-Base interactions energy: -231.386 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.246 local terms energy: -109.638415 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -345.790123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.790123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.399998 (E_RNA) where: Base-Base interactions energy: -228.447 where: short stacking energy: -105.417 Base-Backbone interact. energy: -0.727 local terms energy: -117.226084 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -475.414084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.414084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.517387 (E_RNA) where: Base-Base interactions energy: -329.438 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.395 local terms energy: -145.684122 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -461.674222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.674222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.208299 (E_RNA) where: Base-Base interactions energy: -316.028 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.085 local terms energy: -146.095247 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -443.190926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.190926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.287264 (E_RNA) where: Base-Base interactions energy: -299.999 where: short stacking energy: -126.126 Base-Backbone interact. energy: -0.541 local terms energy: -142.746841 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -449.522598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.522598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.205794 (E_RNA) where: Base-Base interactions energy: -305.270 where: short stacking energy: -151.767 Base-Backbone interact. energy: 0.391 local terms energy: -145.326876 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -429.941359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.941359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.204478 (E_RNA) where: Base-Base interactions energy: -285.539 where: short stacking energy: -135.991 Base-Backbone interact. energy: 0.391 local terms energy: -145.057075 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -419.390167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.390167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.520749 (E_RNA) where: Base-Base interactions energy: -284.861 where: short stacking energy: -129.976 Base-Backbone interact. energy: -0.415 local terms energy: -134.244662 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -38.064 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: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -424.137979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.137979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.442964 (E_RNA) where: Base-Base interactions energy: -285.894 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.208 local terms energy: -138.341256 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -41.568 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: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -395.353788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.353788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.969511 (E_RNA) where: Base-Base interactions energy: -274.196 where: short stacking energy: -123.546 Base-Backbone interact. energy: 0.488 local terms energy: -123.261474 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -354.772435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.772435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.974708 (E_RNA) where: Base-Base interactions energy: -240.611 where: short stacking energy: -99.195 Base-Backbone interact. energy: 2.722 local terms energy: -118.085367 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -365.475371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.475371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.695669 (E_RNA) where: Base-Base interactions energy: -243.675 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.164 local terms energy: -122.857053 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -476.031228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.031228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.394409 (E_RNA) where: Base-Base interactions energy: -327.451 where: short stacking energy: -139.164 Base-Backbone interact. energy: -1.574 local terms energy: -147.369207 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -39.193 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: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -461.347899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.347899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.572298 (E_RNA) where: Base-Base interactions energy: -311.210 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.418 local terms energy: -150.944058 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -426.190019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.190019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.390844 (E_RNA) where: Base-Base interactions energy: -285.273 where: short stacking energy: -123.282 Base-Backbone interact. energy: -1.526 local terms energy: -139.591993 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -38.419 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: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -450.363501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.363501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.118022 (E_RNA) where: Base-Base interactions energy: -307.682 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.163 local terms energy: -143.272683 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -453.176299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.176299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.281562 (E_RNA) where: Base-Base interactions energy: -317.553 where: short stacking energy: -138.181 Base-Backbone interact. energy: -0.618 local terms energy: -135.110587 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -421.584717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.584717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.686425 (E_RNA) where: Base-Base interactions energy: -298.218 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.135 local terms energy: -123.333343 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -38.703 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: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -413.998900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.998900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.243001 (E_RNA) where: Base-Base interactions energy: -278.415 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.028 local terms energy: -135.800312 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -39.858 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: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -360.028692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.028692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.740496 (E_RNA) where: Base-Base interactions energy: -239.224 where: short stacking energy: -115.563 Base-Backbone interact. energy: -0.586 local terms energy: -120.930213 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -398.595171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.595171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.401195 (E_RNA) where: Base-Base interactions energy: -294.329 where: short stacking energy: -132.695 Base-Backbone interact. energy: -0.031 local terms energy: -107.040712 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -10.623 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -43.045 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: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -332.681849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.681849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.956520 (E_RNA) where: Base-Base interactions energy: -229.059 where: short stacking energy: -100.519 Base-Backbone interact. energy: -0.133 local terms energy: -103.764470 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -29.420 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: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -468.170004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.170004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.558613 (E_RNA) where: Base-Base interactions energy: -321.083 where: short stacking energy: -142.729 Base-Backbone interact. energy: 0.292 local terms energy: -147.768188 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -47.946 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: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -484.253019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.253019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.492098 (E_RNA) where: Base-Base interactions energy: -331.085 where: short stacking energy: -148.483 Base-Backbone interact. energy: -1.192 local terms energy: -152.215385 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -41.550 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: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -457.637059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.637059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.800494 (E_RNA) where: Base-Base interactions energy: -311.771 where: short stacking energy: -141.672 Base-Backbone interact. energy: -0.182 local terms energy: -145.847737 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -41.060 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: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -432.537616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.537616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.584018 (E_RNA) where: Base-Base interactions energy: -301.728 where: short stacking energy: -131.649 Base-Backbone interact. energy: -0.459 local terms energy: -130.396768 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -439.126659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.126659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.312536 (E_RNA) where: Base-Base interactions energy: -289.799 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.126 local terms energy: -149.388223 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -431.761721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.761721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.094233 (E_RNA) where: Base-Base interactions energy: -295.302 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.006 local terms energy: -136.785466 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -369.007711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.007711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.422123 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -111.828 Base-Backbone interact. energy: 0.490 local terms energy: -127.502700 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -34.894 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: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -381.218674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.218674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.318368 (E_RNA) where: Base-Base interactions energy: -258.281 where: short stacking energy: -121.004 Base-Backbone interact. energy: -0.025 local terms energy: -125.012073 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -378.122451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.122451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.144377 (E_RNA) where: Base-Base interactions energy: -261.419 where: short stacking energy: -106.963 Base-Backbone interact. energy: -0.807 local terms energy: -115.918594 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -359.845284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.845284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.345955 (E_RNA) where: Base-Base interactions energy: -241.608 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.145 local terms energy: -118.593135 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -32.412 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: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -475.577617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.577617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.415907 (E_RNA) where: Base-Base interactions energy: -329.279 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.033 local terms energy: -148.104218 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -453.587881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.587881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.811575 (E_RNA) where: Base-Base interactions energy: -307.540 where: short stacking energy: -138.852 Base-Backbone interact. energy: 0.234 local terms energy: -146.505876 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -40.060 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -460.863401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.863401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.022475 (E_RNA) where: Base-Base interactions energy: -312.552 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.768 local terms energy: -147.702622 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -38.963 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: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -446.156589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.156589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.647410 (E_RNA) where: Base-Base interactions energy: -295.885 where: short stacking energy: -139.910 Base-Backbone interact. energy: -0.207 local terms energy: -150.556236 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -41.585 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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -447.159862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.159862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.443477 (E_RNA) where: Base-Base interactions energy: -303.612 where: short stacking energy: -133.708 Base-Backbone interact. energy: -0.306 local terms energy: -143.525160 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -40.511 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: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -431.512520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.512520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.770924 (E_RNA) where: Base-Base interactions energy: -297.398 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.373 local terms energy: -134.000147 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -372.125209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.125209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.456163 (E_RNA) where: Base-Base interactions energy: -253.082 where: short stacking energy: -125.611 Base-Backbone interact. energy: -0.066 local terms energy: -119.308639 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -32.855 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: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -373.759051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.759051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.046000 (E_RNA) where: Base-Base interactions energy: -251.602 where: short stacking energy: -120.755 Base-Backbone interact. energy: -0.313 local terms energy: -122.130544 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -31.598 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: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -365.313284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.313284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.817569 (E_RNA) where: Base-Base interactions energy: -246.023 where: short stacking energy: -119.091 Base-Backbone interact. energy: -0.580 local terms energy: -119.214536 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -36.202 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: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -337.596149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.596149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.839152 (E_RNA) where: Base-Base interactions energy: -213.214 where: short stacking energy: -101.014 Base-Backbone interact. energy: -1.260 local terms energy: -123.365927 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -31.101 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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -469.058832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.058832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.193580 (E_RNA) where: Base-Base interactions energy: -317.756 where: short stacking energy: -144.620 Base-Backbone interact. energy: -0.083 local terms energy: -152.355417 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -459.049988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.049988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.096061 (E_RNA) where: Base-Base interactions energy: -304.228 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.745 local terms energy: -155.122627 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -458.818574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.818574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.077448 (E_RNA) where: Base-Base interactions energy: -312.947 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.316 local terms energy: -145.815022 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -43.251 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: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -448.470634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.470634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.720759 (E_RNA) where: Base-Base interactions energy: -313.988 where: short stacking energy: -130.826 Base-Backbone interact. energy: -1.236 local terms energy: -133.496395 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -38.993 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: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -441.171870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.171870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.256376 (E_RNA) where: Base-Base interactions energy: -302.287 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.034 local terms energy: -138.935189 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -44.809 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: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -413.830077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.830077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.089059 (E_RNA) where: Base-Base interactions energy: -285.547 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.292 local terms energy: -128.250948 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -33.064 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: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -379.536718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.536718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.182060 (E_RNA) where: Base-Base interactions energy: -257.847 where: short stacking energy: -122.919 Base-Backbone interact. energy: -0.029 local terms energy: -123.305626 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -360.065811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.065811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.705757 (E_RNA) where: Base-Base interactions energy: -246.686 where: short stacking energy: -116.271 Base-Backbone interact. energy: -0.198 local terms energy: -114.821733 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -366.485447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.485447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.008614 (E_RNA) where: Base-Base interactions energy: -241.127 where: short stacking energy: -108.846 Base-Backbone interact. energy: -0.038 local terms energy: -125.843243 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -351.681432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.681432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.343103 (E_RNA) where: Base-Base interactions energy: -252.046 where: short stacking energy: -110.890 Base-Backbone interact. energy: -0.246 local terms energy: -100.051871 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -466.554124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.554124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.832079 (E_RNA) where: Base-Base interactions energy: -318.469 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.575 local terms energy: -147.788144 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -45.047 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: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -466.096196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.096196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.658059 (E_RNA) where: Base-Base interactions energy: -311.156 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.099 local terms energy: -156.402943 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -440.429516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.429516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.426150 (E_RNA) where: Base-Base interactions energy: -294.731 where: short stacking energy: -139.763 Base-Backbone interact. energy: -0.372 local terms energy: -147.322627 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -445.133159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.133159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.324714 (E_RNA) where: Base-Base interactions energy: -302.798 where: short stacking energy: -142.669 Base-Backbone interact. energy: -0.543 local terms energy: -141.982816 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -45.059 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: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -431.631612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.631612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.669732 (E_RNA) where: Base-Base interactions energy: -293.086 where: short stacking energy: -145.162 Base-Backbone interact. energy: -1.027 local terms energy: -137.556640 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -424.750887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.750887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.169318 (E_RNA) where: Base-Base interactions energy: -290.086 where: short stacking energy: -135.970 Base-Backbone interact. energy: -0.331 local terms energy: -135.752439 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -387.510951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.510951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.715490 (E_RNA) where: Base-Base interactions energy: -248.055 where: short stacking energy: -120.664 Base-Backbone interact. energy: -0.306 local terms energy: -139.354318 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -32.712 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: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -377.605640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.605640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.769325 (E_RNA) where: Base-Base interactions energy: -250.660 where: short stacking energy: -126.373 Base-Backbone interact. energy: 2.183 local terms energy: -129.291387 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -377.815956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.815956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.903425 (E_RNA) where: Base-Base interactions energy: -258.990 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.161 local terms energy: -118.752503 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -37.461 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: 471 Temperature: 1.350000 Total energy: -358.303618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.303618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.632504 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -116.576 Base-Backbone interact. energy: -0.110 local terms energy: -115.049469 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -31.845 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: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -460.121034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.121034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.305917 (E_RNA) where: Base-Base interactions energy: -303.485 where: short stacking energy: -141.964 Base-Backbone interact. energy: -0.951 local terms energy: -155.869960 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -47.895 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: 472 Temperature: 0.950000 Total energy: -466.713376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.713376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.584980 (E_RNA) where: Base-Base interactions energy: -321.176 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.071 local terms energy: -146.338223 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -447.734875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.734875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.969655 (E_RNA) where: Base-Base interactions energy: -305.673 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.801 local terms energy: -141.495769 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -447.334965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.334965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.975436 (E_RNA) where: Base-Base interactions energy: -300.520 where: short stacking energy: -125.709 Base-Backbone interact. energy: -0.697 local terms energy: -146.758674 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -442.903612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.903612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.088296 (E_RNA) where: Base-Base interactions energy: -299.460 where: short stacking energy: -125.972 Base-Backbone interact. energy: -0.194 local terms energy: -143.434406 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -42.330 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: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -426.533695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.533695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.425042 (E_RNA) where: Base-Base interactions energy: -297.277 where: short stacking energy: -129.837 Base-Backbone interact. energy: -0.274 local terms energy: -129.874124 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -38.478 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: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -387.543759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.543759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.380289 (E_RNA) where: Base-Base interactions energy: -258.547 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.529 local terms energy: -131.305147 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -388.656472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.656472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.998962 (E_RNA) where: Base-Base interactions energy: -254.731 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.286 local terms energy: -133.981130 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -353.757889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.757889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.236418 (E_RNA) where: Base-Base interactions energy: -242.978 where: short stacking energy: -110.006 Base-Backbone interact. energy: -0.363 local terms energy: -111.895029 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -357.017712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.017712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.564008 (E_RNA) where: Base-Base interactions energy: -241.639 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.409 local terms energy: -115.516550 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -33.506 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: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -461.886361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.886361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.216883 (E_RNA) where: Base-Base interactions energy: -311.174 where: short stacking energy: -147.248 Base-Backbone interact. energy: -0.768 local terms energy: -150.274883 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -478.767374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.767374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.110393 (E_RNA) where: Base-Base interactions energy: -322.394 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.012 local terms energy: -157.704751 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -439.544743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.544743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.790524 (E_RNA) where: Base-Base interactions energy: -295.918 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.001 local terms energy: -143.870887 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -43.422 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -436.457085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.457085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.718202 (E_RNA) where: Base-Base interactions energy: -302.582 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.452 local terms energy: -133.684743 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -43.508 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: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -454.465826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.465826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.644884 (E_RNA) where: Base-Base interactions energy: -311.656 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.516 local terms energy: -142.472913 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -41.993 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: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -428.269413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.269413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.430843 (E_RNA) where: Base-Base interactions energy: -286.878 where: short stacking energy: -125.292 Base-Backbone interact. energy: -0.404 local terms energy: -141.149231 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -413.540869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.540869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.649629 (E_RNA) where: Base-Base interactions energy: -286.294 where: short stacking energy: -129.554 Base-Backbone interact. energy: -0.774 local terms energy: -126.581882 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -387.172733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.172733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.532228 (E_RNA) where: Base-Base interactions energy: -274.532 where: short stacking energy: -108.822 Base-Backbone interact. energy: -0.478 local terms energy: -112.522215 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -367.879935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.879935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.766321 (E_RNA) where: Base-Base interactions energy: -258.606 where: short stacking energy: -110.589 Base-Backbone interact. energy: 0.036 local terms energy: -110.196617 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -351.071533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.071533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.522463 (E_RNA) where: Base-Base interactions energy: -246.777 where: short stacking energy: -109.590 Base-Backbone interact. energy: 2.041 local terms energy: -107.786353 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -3.491 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -468.937814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.937814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.083327 (E_RNA) where: Base-Base interactions energy: -310.703 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.707 local terms energy: -158.673221 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -468.393355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.393355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.557440 (E_RNA) where: Base-Base interactions energy: -315.243 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.045 local terms energy: -153.268876 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -449.904742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.904742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.993553 (E_RNA) where: Base-Base interactions energy: -304.133 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.005 local terms energy: -146.855282 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 1.089 (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: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -450.255576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.255576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.338691 (E_RNA) where: Base-Base interactions energy: -304.175 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.281 local terms energy: -145.883332 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -45.117 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: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -452.113327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.113327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.945044 (E_RNA) where: Base-Base interactions energy: -316.569 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.174 local terms energy: -137.201710 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -409.711671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.711671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.488662 (E_RNA) where: Base-Base interactions energy: -281.379 where: short stacking energy: -119.930 Base-Backbone interact. energy: 0.184 local terms energy: -129.293255 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -376.976099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.976099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.452030 (E_RNA) where: Base-Base interactions energy: -247.034 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.169 local terms energy: -130.248752 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -377.995573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.995573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.180452 (E_RNA) where: Base-Base interactions energy: -259.979 where: short stacking energy: -116.323 Base-Backbone interact. energy: -1.258 local terms energy: -116.942887 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -28.591 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: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -370.591840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.591840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.772974 (E_RNA) where: Base-Base interactions energy: -257.352 where: short stacking energy: -122.189 Base-Backbone interact. energy: -0.033 local terms energy: -118.388518 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -346.037837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.037837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.256691 (E_RNA) where: Base-Base interactions energy: -242.492 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.719 local terms energy: -103.045662 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -30.123 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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -468.573065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.573065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.682532 (E_RNA) where: Base-Base interactions energy: -322.322 where: short stacking energy: -143.489 Base-Backbone interact. energy: 0.623 local terms energy: -147.982593 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -465.850895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.850895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.071122 (E_RNA) where: Base-Base interactions energy: -321.559 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.241 local terms energy: -145.270995 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 1.220 (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: 475 Temperature: 1.000000 Total energy: -446.509928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.509928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.666097 (E_RNA) where: Base-Base interactions energy: -302.799 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.003 local terms energy: -143.864262 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -436.701710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.701710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.781539 (E_RNA) where: Base-Base interactions energy: -309.464 where: short stacking energy: -117.937 Base-Backbone interact. energy: -1.838 local terms energy: -126.480438 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -33.955 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: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -444.701778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.701778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.766202 (E_RNA) where: Base-Base interactions energy: -316.488 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.040 local terms energy: -128.238511 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -45.703 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: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -415.477911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.477911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.903828 (E_RNA) where: Base-Base interactions energy: -281.399 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.009 local terms energy: -135.495608 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 1.426 (S_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: 475 Temperature: 1.200000 Total energy: -380.770756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.770756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.020748 (E_RNA) where: Base-Base interactions energy: -260.291 where: short stacking energy: -112.805 Base-Backbone interact. energy: -0.289 local terms energy: -122.440540 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -373.238639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.238639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.028221 (E_RNA) where: Base-Base interactions energy: -251.600 where: short stacking energy: -104.999 Base-Backbone interact. energy: -0.678 local terms energy: -122.749575 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -357.041582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.041582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.267929 (E_RNA) where: Base-Base interactions energy: -236.353 where: short stacking energy: -116.251 Base-Backbone interact. energy: -0.228 local terms energy: -121.686436 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -351.872189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.872189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.125393 (E_RNA) where: Base-Base interactions energy: -241.860 where: short stacking energy: -118.895 Base-Backbone interact. energy: -0.085 local terms energy: -110.180002 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -32.717 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: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -469.796088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.796088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.464631 (E_RNA) where: Base-Base interactions energy: -320.764 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.003 local terms energy: -150.697841 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -43.515 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: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -464.347602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.347602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.488796 (E_RNA) where: Base-Base interactions energy: -308.020 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.207 local terms energy: -157.261496 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -445.831021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.831021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.494442 (E_RNA) where: Base-Base interactions energy: -302.403 where: short stacking energy: -139.236 Base-Backbone interact. energy: -0.077 local terms energy: -144.014304 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -37.816 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -440.829613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.829613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.366661 (E_RNA) where: Base-Base interactions energy: -307.730 where: short stacking energy: -127.565 Base-Backbone interact. energy: 0.022 local terms energy: -134.659362 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 1.537 (S_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: -432.533648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.533648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.677615 (E_RNA) where: Base-Base interactions energy: -298.233 where: short stacking energy: -128.644 Base-Backbone interact. energy: 0.019 local terms energy: -134.463499 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -37.419 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: 476 Temperature: 1.150000 Total energy: -428.329353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.329353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.382999 (E_RNA) where: Base-Base interactions energy: -287.051 where: short stacking energy: -132.667 Base-Backbone interact. energy: -0.006 local terms energy: -141.325833 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -43.409 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: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -410.180795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.180795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.525335 (E_RNA) where: Base-Base interactions energy: -294.851 where: short stacking energy: -131.310 Base-Backbone interact. energy: -0.287 local terms energy: -115.387715 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -352.324072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.324072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.795465 (E_RNA) where: Base-Base interactions energy: -241.534 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.706 local terms energy: -110.555431 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -369.492675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.492675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.747105 (E_RNA) where: Base-Base interactions energy: -237.645 where: short stacking energy: -111.720 Base-Backbone interact. energy: -0.148 local terms energy: -131.953653 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -366.880199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.880199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.429002 (E_RNA) where: Base-Base interactions energy: -248.878 where: short stacking energy: -104.563 Base-Backbone interact. energy: -0.504 local terms energy: -118.046631 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -472.533205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.533205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.763221 (E_RNA) where: Base-Base interactions energy: -329.517 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.375 local terms energy: -142.871313 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -457.329074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.329074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.785181 (E_RNA) where: Base-Base interactions energy: -315.371 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.029 local terms energy: -142.385659 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -41.367 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: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -449.074253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.074253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.126756 (E_RNA) where: Base-Base interactions energy: -306.271 where: short stacking energy: -143.865 Base-Backbone interact. energy: -0.134 local terms energy: -142.721827 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -430.339049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.339049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.629845 (E_RNA) where: Base-Base interactions energy: -287.185 where: short stacking energy: -125.269 Base-Backbone interact. energy: -0.134 local terms energy: -143.311107 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -37.559 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: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -432.641293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.641293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.989133 (E_RNA) where: Base-Base interactions energy: -300.244 where: short stacking energy: -133.268 Base-Backbone interact. energy: -0.882 local terms energy: -132.863123 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -423.627819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.627819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.388724 (E_RNA) where: Base-Base interactions energy: -281.021 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.230 local terms energy: -143.137274 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.761 (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: 477 Temperature: 1.200000 Total energy: -422.336671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.336671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.528133 (E_RNA) where: Base-Base interactions energy: -295.239 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.801 local terms energy: -126.487710 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -376.079019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.079019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.147660 (E_RNA) where: Base-Base interactions energy: -251.713 where: short stacking energy: -117.276 Base-Backbone interact. energy: -2.028 local terms energy: -122.406356 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -28.177 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: 477 Temperature: 1.300000 Total energy: -349.973603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.973603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.219331 (E_RNA) where: Base-Base interactions energy: -244.235 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.282 local terms energy: -106.702024 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -342.721100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.721100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.946044 (E_RNA) where: Base-Base interactions energy: -236.356 where: short stacking energy: -109.731 Base-Backbone interact. energy: -0.306 local terms energy: -107.284299 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -464.344150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.344150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.910991 (E_RNA) where: Base-Base interactions energy: -308.219 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.114 local terms energy: -156.578107 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -456.264650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.264650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.824675 (E_RNA) where: Base-Base interactions energy: -303.479 where: short stacking energy: -136.185 Base-Backbone interact. energy: 0.722 local terms energy: -154.067437 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -457.135762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.135762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.392127 (E_RNA) where: Base-Base interactions energy: -315.354 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.081 local terms energy: -141.957609 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -433.595318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.595318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.767184 (E_RNA) where: Base-Base interactions energy: -297.029 where: short stacking energy: -129.036 Base-Backbone interact. energy: -0.460 local terms energy: -136.277653 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -35.133 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: 478 Temperature: 1.100000 Total energy: -426.400822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.400822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.449331 (E_RNA) where: Base-Base interactions energy: -288.044 where: short stacking energy: -130.563 Base-Backbone interact. energy: -0.065 local terms energy: -140.340844 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -43.466 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: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -421.171834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.171834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.647835 (E_RNA) where: Base-Base interactions energy: -278.179 where: short stacking energy: -111.800 Base-Backbone interact. energy: -0.218 local terms energy: -143.250266 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -36.750 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: 478 Temperature: 1.200000 Total energy: -405.184590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.184590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.388964 (E_RNA) where: Base-Base interactions energy: -276.505 where: short stacking energy: -125.509 Base-Backbone interact. energy: 2.140 local terms energy: -131.024190 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -366.229496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.229496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.488313 (E_RNA) where: Base-Base interactions energy: -231.090 where: short stacking energy: -102.218 Base-Backbone interact. energy: -0.180 local terms energy: -135.218057 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -29.299 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -354.263590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.263590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.386923 (E_RNA) where: Base-Base interactions energy: -244.527 where: short stacking energy: -111.210 Base-Backbone interact. energy: -1.299 local terms energy: -108.561177 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -23.413 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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -347.999854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.999854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.207882 (E_RNA) where: Base-Base interactions energy: -231.676 where: short stacking energy: -97.011 Base-Backbone interact. energy: -0.600 local terms energy: -115.931805 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -30.993 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: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -475.818600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.818600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.319720 (E_RNA) where: Base-Base interactions energy: -325.814 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.003 local terms energy: -150.503121 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -44.769 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: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -453.189939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.189939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.577767 (E_RNA) where: Base-Base interactions energy: -303.198 where: short stacking energy: -138.540 Base-Backbone interact. energy: 0.612 local terms energy: -152.991694 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -43.619 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: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -448.114099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.114099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.451362 (E_RNA) where: Base-Base interactions energy: -319.745 where: short stacking energy: -143.511 Base-Backbone interact. energy: -0.243 local terms energy: -130.462980 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -455.864022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.864022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.556403 (E_RNA) where: Base-Base interactions energy: -312.716 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.166 local terms energy: -143.673969 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -423.035117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.035117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.990417 (E_RNA) where: Base-Base interactions energy: -307.327 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.796 local terms energy: -116.866797 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -35.423 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -422.612633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.612633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.225535 (E_RNA) where: Base-Base interactions energy: -285.149 where: short stacking energy: -124.555 Base-Backbone interact. energy: -0.230 local terms energy: -137.846731 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -38.695 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: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -389.635269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.635269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.277363 (E_RNA) where: Base-Base interactions energy: -254.901 where: short stacking energy: -120.102 Base-Backbone interact. energy: -0.298 local terms energy: -135.078578 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -374.387468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.387468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.453449 (E_RNA) where: Base-Base interactions energy: -251.426 where: short stacking energy: -111.059 Base-Backbone interact. energy: -0.158 local terms energy: -123.869701 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -360.597289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.597289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.020946 (E_RNA) where: Base-Base interactions energy: -239.609 where: short stacking energy: -106.382 Base-Backbone interact. energy: -0.433 local terms energy: -120.979751 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -30.024 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: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -345.743840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.743840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.480855 (E_RNA) where: Base-Base interactions energy: -232.547 where: short stacking energy: -100.726 Base-Backbone interact. energy: -0.335 local terms energy: -113.598883 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -484.672968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.672968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.772723 (E_RNA) where: Base-Base interactions energy: -327.376 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.331 local terms energy: -159.066264 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -446.250054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.250054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.454695 (E_RNA) where: Base-Base interactions energy: -308.142 where: short stacking energy: -134.842 Base-Backbone interact. energy: -0.014 local terms energy: -140.299320 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 2.205 (S_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: 480 Temperature: 1.000000 Total energy: -446.865550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.865550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.890797 (E_RNA) where: Base-Base interactions energy: -287.945 where: short stacking energy: -141.389 Base-Backbone interact. energy: -0.519 local terms energy: -158.426825 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -46.220 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: 480 Temperature: 1.050000 Total energy: -439.072131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.072131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.302437 (E_RNA) where: Base-Base interactions energy: -296.903 where: short stacking energy: -126.946 Base-Backbone interact. energy: -0.522 local terms energy: -143.877074 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -39.600 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: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -428.383468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.383468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.122264 (E_RNA) where: Base-Base interactions energy: -296.567 where: short stacking energy: -133.568 Base-Backbone interact. energy: -0.544 local terms energy: -133.011121 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -414.965350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.965350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.284399 (E_RNA) where: Base-Base interactions energy: -273.098 where: short stacking energy: -124.194 Base-Backbone interact. energy: -1.099 local terms energy: -141.086858 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -42.701 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: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -371.841531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.841531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.482243 (E_RNA) where: Base-Base interactions energy: -250.498 where: short stacking energy: -118.286 Base-Backbone interact. energy: 0.236 local terms energy: -122.220104 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -375.493424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.493424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.422189 (E_RNA) where: Base-Base interactions energy: -237.769 where: short stacking energy: -119.998 Base-Backbone interact. energy: -0.103 local terms energy: -138.550897 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -369.492510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.492510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.959135 (E_RNA) where: Base-Base interactions energy: -243.501 where: short stacking energy: -104.407 Base-Backbone interact. energy: -0.276 local terms energy: -126.183084 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -348.254580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.254580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.995915 (E_RNA) where: Base-Base interactions energy: -240.504 where: short stacking energy: -102.495 Base-Backbone interact. energy: -0.629 local terms energy: -107.863587 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -471.541116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.541116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.982976 (E_RNA) where: Base-Base interactions energy: -320.138 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.208 local terms energy: -152.636705 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -465.125183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.125183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.199247 (E_RNA) where: Base-Base interactions energy: -329.993 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.190 local terms energy: -136.016056 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -450.173308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.173308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.429399 (E_RNA) where: Base-Base interactions energy: -297.322 where: short stacking energy: -143.786 Base-Backbone interact. energy: 0.237 local terms energy: -153.344976 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -441.806008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.806008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.058897 (E_RNA) where: Base-Base interactions energy: -297.912 where: short stacking energy: -135.483 Base-Backbone interact. energy: -0.285 local terms energy: -143.862048 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -41.951 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -433.320692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.320692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.436636 (E_RNA) where: Base-Base interactions energy: -302.578 where: short stacking energy: -125.838 Base-Backbone interact. energy: -0.766 local terms energy: -130.092291 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -413.431640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.431640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.174927 (E_RNA) where: Base-Base interactions energy: -280.925 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.155 local terms energy: -133.094551 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -383.576180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.576180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.742287 (E_RNA) where: Base-Base interactions energy: -263.506 where: short stacking energy: -122.378 Base-Backbone interact. energy: -0.037 local terms energy: -120.198970 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -39.423 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: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -394.439828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.439828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.632010 (E_RNA) where: Base-Base interactions energy: -262.998 where: short stacking energy: -103.487 Base-Backbone interact. energy: 0.810 local terms energy: -132.443658 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -32.364 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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -392.490746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.091710 (E_RNA) where: Base-Base interactions energy: -277.091 where: short stacking energy: -116.239 Base-Backbone interact. energy: -0.188 local terms energy: -115.812282 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -371.295542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.295542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.504889 (E_RNA) where: Base-Base interactions energy: -257.330 where: short stacking energy: -100.123 Base-Backbone interact. energy: -0.767 local terms energy: -113.407004 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -466.297889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.297889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.590740 (E_RNA) where: Base-Base interactions energy: -323.138 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.119 local terms energy: -144.333901 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -471.186792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.186792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.449417 (E_RNA) where: Base-Base interactions energy: -323.019 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.003 local terms energy: -148.427682 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -40.742 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: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -458.331323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.331323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.513603 (E_RNA) where: Base-Base interactions energy: -308.409 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.599 local terms energy: -149.505532 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -436.151538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.151538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.303402 (E_RNA) where: Base-Base interactions energy: -298.726 where: short stacking energy: -125.976 Base-Backbone interact. energy: -0.241 local terms energy: -137.336939 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -434.044137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.044137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.284154 (E_RNA) where: Base-Base interactions energy: -297.049 where: short stacking energy: -142.582 Base-Backbone interact. energy: -0.703 local terms energy: -136.532080 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -43.553 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -437.443179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.443179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.631548 (E_RNA) where: Base-Base interactions energy: -312.327 where: short stacking energy: -127.660 Base-Backbone interact. energy: -0.755 local terms energy: -124.548974 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -38.285 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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -377.169951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.169951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.846467 (E_RNA) where: Base-Base interactions energy: -250.212 where: short stacking energy: -119.170 Base-Backbone interact. energy: -0.845 local terms energy: -127.789948 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -361.725372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.725372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.837604 (E_RNA) where: Base-Base interactions energy: -253.895 where: short stacking energy: -108.400 Base-Backbone interact. energy: -1.454 local terms energy: -107.488723 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -360.819400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.819400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.040143 (E_RNA) where: Base-Base interactions energy: -241.755 where: short stacking energy: -105.747 Base-Backbone interact. energy: -0.120 local terms energy: -119.164637 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -357.665386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.665386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.252305 (E_RNA) where: Base-Base interactions energy: -235.583 where: short stacking energy: -111.361 Base-Backbone interact. energy: -0.239 local terms energy: -122.430424 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -476.755082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.755082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.870443 (E_RNA) where: Base-Base interactions energy: -328.099 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.113 local terms energy: -148.657895 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -43.307 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -459.987790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.987790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.685494 (E_RNA) where: Base-Base interactions energy: -310.003 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.148 local terms energy: -150.534437 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -449.535576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.535576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.546216 (E_RNA) where: Base-Base interactions energy: -310.155 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.002 local terms energy: -141.389855 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -437.341141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.341141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.670636 (E_RNA) where: Base-Base interactions energy: -299.245 where: short stacking energy: -137.305 Base-Backbone interact. energy: -0.002 local terms energy: -138.423133 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -40.902 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: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -440.177326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.177326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.602550 (E_RNA) where: Base-Base interactions energy: -292.700 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.041 local terms energy: -147.861304 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -41.991 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: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -402.536686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.536686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.774249 (E_RNA) where: Base-Base interactions energy: -280.177 where: short stacking energy: -124.634 Base-Backbone interact. energy: 5.728 local terms energy: -128.325514 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -34.197 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: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -388.049252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.049252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.855533 (E_RNA) where: Base-Base interactions energy: -260.535 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.060 local terms energy: -129.260778 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 1.806 (S_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: 483 Temperature: 1.250000 Total energy: -381.574629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.574629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.115847 (E_RNA) where: Base-Base interactions energy: -245.666 where: short stacking energy: -116.333 Base-Backbone interact. energy: -0.718 local terms energy: -136.731789 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -354.370158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.370158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.446268 (E_RNA) where: Base-Base interactions energy: -239.339 where: short stacking energy: -111.025 Base-Backbone interact. energy: -0.108 local terms energy: -114.998771 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -27.416 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: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -374.595449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.595449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.882745 (E_RNA) where: Base-Base interactions energy: -256.106 where: short stacking energy: -121.890 Base-Backbone interact. energy: -0.182 local terms energy: -118.594606 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -30.419 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: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -466.590531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.590531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.795435 (E_RNA) where: Base-Base interactions energy: -316.088 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.241 local terms energy: -150.466864 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -44.561 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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -473.353532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.353532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.507161 (E_RNA) where: Base-Base interactions energy: -323.022 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.999 local terms energy: -149.485815 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -44.572 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: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -454.903955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.903955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.977832 (E_RNA) where: Base-Base interactions energy: -313.867 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.084 local terms energy: -141.027174 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -46.266 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: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -443.671556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.671556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.747386 (E_RNA) where: Base-Base interactions energy: -306.393 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.002 local terms energy: -137.352194 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -404.878251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.878251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.424822 (E_RNA) where: Base-Base interactions energy: -273.730 where: short stacking energy: -131.050 Base-Backbone interact. energy: -0.709 local terms energy: -131.985409 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -422.288693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.288693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.333461 (E_RNA) where: Base-Base interactions energy: -288.778 where: short stacking energy: -136.960 Base-Backbone interact. energy: -1.471 local terms energy: -132.084785 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -35.932 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: 484 Temperature: 1.200000 Total energy: -390.496706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.496706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.973824 (E_RNA) where: Base-Base interactions energy: -272.985 where: short stacking energy: -114.643 Base-Backbone interact. energy: -0.383 local terms energy: -117.605858 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -378.701808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.701808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.902701 (E_RNA) where: Base-Base interactions energy: -262.952 where: short stacking energy: -121.299 Base-Backbone interact. energy: -0.187 local terms energy: -117.763825 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -360.475906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.475906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.872586 (E_RNA) where: Base-Base interactions energy: -255.086 where: short stacking energy: -118.002 Base-Backbone interact. energy: -0.526 local terms energy: -105.260491 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -347.809319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.809319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.300675 (E_RNA) where: Base-Base interactions energy: -237.861 where: short stacking energy: -108.245 Base-Backbone interact. energy: 0.320 local terms energy: -110.759647 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -27.711 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: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -472.134288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.134288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.465152 (E_RNA) where: Base-Base interactions energy: -323.596 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.002 local terms energy: -148.866984 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -465.775839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.775839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.010765 (E_RNA) where: Base-Base interactions energy: -322.988 where: short stacking energy: -142.537 Base-Backbone interact. energy: -0.098 local terms energy: -142.924546 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -42.294 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: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -442.914429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.914429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.091243 (E_RNA) where: Base-Base interactions energy: -296.208 where: short stacking energy: -117.756 Base-Backbone interact. energy: -0.649 local terms energy: -146.234214 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -36.522 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: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -461.486017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.486017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.544561 (E_RNA) where: Base-Base interactions energy: -308.051 where: short stacking energy: -151.046 Base-Backbone interact. energy: -0.407 local terms energy: -153.087297 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -46.618 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: 485 Temperature: 1.100000 Total energy: -410.629815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.629815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.294250 (E_RNA) where: Base-Base interactions energy: -268.256 where: short stacking energy: -128.578 Base-Backbone interact. energy: 0.266 local terms energy: -143.303568 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -436.170750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.170750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.713129 (E_RNA) where: Base-Base interactions energy: -317.502 where: short stacking energy: -136.334 Base-Backbone interact. energy: -0.477 local terms energy: -118.734369 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -371.817770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.817770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.901597 (E_RNA) where: Base-Base interactions energy: -241.943 where: short stacking energy: -112.866 Base-Backbone interact. energy: -0.043 local terms energy: -130.915886 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 1.084 (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: 485 Temperature: 1.250000 Total energy: -374.387486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.387486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.529350 (E_RNA) where: Base-Base interactions energy: -254.162 where: short stacking energy: -125.469 Base-Backbone interact. energy: -0.000 local terms energy: -120.367423 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -356.370954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.370954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.313982 (E_RNA) where: Base-Base interactions energy: -221.830 where: short stacking energy: -102.486 Base-Backbone interact. energy: -0.341 local terms energy: -135.143065 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -360.755491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.755491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.536587 (E_RNA) where: Base-Base interactions energy: -249.932 where: short stacking energy: -106.607 Base-Backbone interact. energy: 0.572 local terms energy: -112.176359 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -466.077432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.077432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.303223 (E_RNA) where: Base-Base interactions energy: -318.113 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.036 local terms energy: -148.154280 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -43.304 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: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -468.145522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.145522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.191792 (E_RNA) where: Base-Base interactions energy: -320.569 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.364 local terms energy: -147.258190 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -45.053 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: 486 Temperature: 1.000000 Total energy: -457.788132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.788132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.871148 (E_RNA) where: Base-Base interactions energy: -307.423 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.102 local terms energy: -150.346295 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -459.321032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.321032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.342244 (E_RNA) where: Base-Base interactions energy: -323.976 where: short stacking energy: -139.941 Base-Backbone interact. energy: -0.694 local terms energy: -134.671698 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -39.976 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: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -432.864026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.864026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.169590 (E_RNA) where: Base-Base interactions energy: -289.148 where: short stacking energy: -131.734 Base-Backbone interact. energy: -0.101 local terms energy: -144.921539 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 1.306 (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: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -403.141627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.141627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.532131 (E_RNA) where: Base-Base interactions energy: -278.683 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.350 local terms energy: -124.499101 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -380.249956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.249956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.466397 (E_RNA) where: Base-Base interactions energy: -257.424 where: short stacking energy: -119.291 Base-Backbone interact. energy: -0.743 local terms energy: -122.299917 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -33.438 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -394.095923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.095923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.316037 (E_RNA) where: Base-Base interactions energy: -270.973 where: short stacking energy: -116.592 Base-Backbone interact. energy: 0.580 local terms energy: -123.923225 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -36.245 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: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -344.698130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.698130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.057113 (E_RNA) where: Base-Base interactions energy: -244.421 where: short stacking energy: -107.165 Base-Backbone interact. energy: -0.206 local terms energy: -100.429639 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -343.915218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.915218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.688320 (E_RNA) where: Base-Base interactions energy: -228.149 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.094 local terms energy: -118.445090 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -26.790 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: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -467.466300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.466300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.683581 (E_RNA) where: Base-Base interactions energy: -311.838 where: short stacking energy: -142.222 Base-Backbone interact. energy: -0.007 local terms energy: -155.838096 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -455.775411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.775411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.904343 (E_RNA) where: Base-Base interactions energy: -312.964 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.647 local terms energy: -142.292385 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -42.151 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: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -455.956608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.956608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.413547 (E_RNA) where: Base-Base interactions energy: -311.274 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.098 local terms energy: -145.042062 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -434.883345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.883345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.110123 (E_RNA) where: Base-Base interactions energy: -292.839 where: short stacking energy: -144.810 Base-Backbone interact. energy: 1.373 local terms energy: -143.644571 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -42.295 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: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -436.793861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.793861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.072079 (E_RNA) where: Base-Base interactions energy: -303.561 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.306 local terms energy: -133.205537 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -402.243637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.243637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.505018 (E_RNA) where: Base-Base interactions energy: -262.163 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.250 local terms energy: -141.092536 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -379.280997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.280997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.868518 (E_RNA) where: Base-Base interactions energy: -256.851 where: short stacking energy: -128.726 Base-Backbone interact. energy: -0.176 local terms energy: -122.841814 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -34.932 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: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -375.771260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.771260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.877984 (E_RNA) where: Base-Base interactions energy: -257.856 where: short stacking energy: -118.817 Base-Backbone interact. energy: -0.082 local terms energy: -118.940549 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -357.310310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.310310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.858123 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.409 local terms energy: -130.847612 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -333.589390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.589390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.074867 (E_RNA) where: Base-Base interactions energy: -220.161 where: short stacking energy: -98.192 Base-Backbone interact. energy: 2.019 local terms energy: -115.932890 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -30.539 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: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -463.806141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.806141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.386053 (E_RNA) where: Base-Base interactions energy: -313.192 where: short stacking energy: -145.778 Base-Backbone interact. energy: -1.414 local terms energy: -149.780237 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -459.832675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.832675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.002840 (E_RNA) where: Base-Base interactions energy: -309.900 where: short stacking energy: -153.030 Base-Backbone interact. energy: 0.429 local terms energy: -150.531897 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -43.137 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: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -452.807622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.807622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.836167 (E_RNA) where: Base-Base interactions energy: -307.217 where: short stacking energy: -132.323 Base-Backbone interact. energy: -0.477 local terms energy: -145.142347 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -439.647971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.647971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.199445 (E_RNA) where: Base-Base interactions energy: -300.397 where: short stacking energy: -139.197 Base-Backbone interact. energy: -0.912 local terms energy: -138.890254 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -437.575412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.575412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.675302 (E_RNA) where: Base-Base interactions energy: -308.461 where: short stacking energy: -134.486 Base-Backbone interact. energy: 5.309 local terms energy: -134.523154 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -384.668291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.668291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.837769 (E_RNA) where: Base-Base interactions energy: -259.683 where: short stacking energy: -129.154 Base-Backbone interact. energy: -0.685 local terms energy: -124.469898 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -36.786 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: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -393.884741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.884741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.157653 (E_RNA) where: Base-Base interactions energy: -268.529 where: short stacking energy: -110.831 Base-Backbone interact. energy: -0.010 local terms energy: -125.618049 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -38.336 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: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -364.269810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.269810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.909182 (E_RNA) where: Base-Base interactions energy: -234.459 where: short stacking energy: -122.275 Base-Backbone interact. energy: 0.826 local terms energy: -131.276429 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -36.055 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: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -385.678222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.678222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.922908 (E_RNA) where: Base-Base interactions energy: -267.451 where: short stacking energy: -118.270 Base-Backbone interact. energy: -0.037 local terms energy: -119.435629 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 1.245 (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: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -350.045645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.045645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.079837 (E_RNA) where: Base-Base interactions energy: -241.430 where: short stacking energy: -108.274 Base-Backbone interact. energy: -0.110 local terms energy: -108.539331 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -460.478565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.478565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.576764 (E_RNA) where: Base-Base interactions energy: -300.959 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.166 local terms energy: -159.451674 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.237 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -465.254321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.254321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.397884 (E_RNA) where: Base-Base interactions energy: -317.111 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.798 local terms energy: -147.489515 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -44.375 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: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -445.916636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.916636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.177226 (E_RNA) where: Base-Base interactions energy: -306.773 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.215 local terms energy: -139.188623 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -42.987 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: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -438.167897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.167897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.218311 (E_RNA) where: Base-Base interactions energy: -323.668 where: short stacking energy: -138.998 Base-Backbone interact. energy: -0.240 local terms energy: -114.309847 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -35.444 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: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -454.148060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.148060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.208908 (E_RNA) where: Base-Base interactions energy: -304.083 where: short stacking energy: -143.794 Base-Backbone interact. energy: -0.676 local terms energy: -149.449213 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -387.438534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.438534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.708609 (E_RNA) where: Base-Base interactions energy: -270.790 where: short stacking energy: -128.704 Base-Backbone interact. energy: -0.766 local terms energy: -116.152307 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -380.424739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.424739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.350862 (E_RNA) where: Base-Base interactions energy: -260.485 where: short stacking energy: -110.844 Base-Backbone interact. energy: -0.478 local terms energy: -120.388022 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -372.062335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.062335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.735112 (E_RNA) where: Base-Base interactions energy: -253.975 where: short stacking energy: -105.759 Base-Backbone interact. energy: -0.262 local terms energy: -119.498164 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -400.105307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.105307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.489211 (E_RNA) where: Base-Base interactions energy: -271.659 where: short stacking energy: -122.124 Base-Backbone interact. energy: -0.295 local terms energy: -128.535058 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -336.089496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.089496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.391819 (E_RNA) where: Base-Base interactions energy: -223.879 where: short stacking energy: -104.561 Base-Backbone interact. energy: -0.622 local terms energy: -111.890421 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -24.732 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: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -465.330223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.330223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.517780 (E_RNA) where: Base-Base interactions energy: -318.311 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.214 local terms energy: -146.992709 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -469.491567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.022094 (E_RNA) where: Base-Base interactions energy: -319.422 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.376 local terms energy: -150.223667 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -456.115507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.115507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.336274 (E_RNA) where: Base-Base interactions energy: -312.873 where: short stacking energy: -128.895 Base-Backbone interact. energy: -0.231 local terms energy: -143.231650 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -443.428582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.428582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.427008 (E_RNA) where: Base-Base interactions energy: -300.097 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.455 local terms energy: -143.874685 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -445.080282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.080282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.308984 (E_RNA) where: Base-Base interactions energy: -307.768 where: short stacking energy: -145.404 Base-Backbone interact. energy: -0.028 local terms energy: -137.513305 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -44.138 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: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -400.926506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.926506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.028562 (E_RNA) where: Base-Base interactions energy: -276.754 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.488 local terms energy: -123.786526 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -37.562 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: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -393.542857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.542857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.773563 (E_RNA) where: Base-Base interactions energy: -263.106 where: short stacking energy: -106.458 Base-Backbone interact. energy: -1.307 local terms energy: -129.360860 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -382.774168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.774168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.078128 (E_RNA) where: Base-Base interactions energy: -248.368 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.639 local terms energy: -134.071550 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -39.620 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: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -406.056326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.056326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.938278 (E_RNA) where: Base-Base interactions energy: -280.790 where: short stacking energy: -130.053 Base-Backbone interact. energy: -0.882 local terms energy: -125.266305 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -345.355731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.355731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.072929 (E_RNA) where: Base-Base interactions energy: -234.773 where: short stacking energy: -106.645 Base-Backbone interact. energy: 0.197 local terms energy: -111.496928 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -31.461 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -471.629165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.629165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.778436 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.475 local terms energy: -148.794185 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -44.651 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: 491 Temperature: 0.950000 Total energy: -461.923235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.923235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.048392 (E_RNA) where: Base-Base interactions energy: -325.681 where: short stacking energy: -133.955 Base-Backbone interact. energy: -0.428 local terms energy: -135.939864 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -36.845 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: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -455.458309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.458309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.965417 (E_RNA) where: Base-Base interactions energy: -312.905 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.002 local terms energy: -145.057860 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -44.568 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: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -441.029551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.029551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.283948 (E_RNA) where: Base-Base interactions energy: -295.822 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.712 local terms energy: -144.750857 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -44.844 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: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -459.269340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.269340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.462281 (E_RNA) where: Base-Base interactions energy: -316.786 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.178 local terms energy: -142.497822 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -435.467109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.467109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.706420 (E_RNA) where: Base-Base interactions energy: -308.421 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.736 local terms energy: -126.550028 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -385.870154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.870154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.429777 (E_RNA) where: Base-Base interactions energy: -267.298 where: short stacking energy: -118.761 Base-Backbone interact. energy: -0.078 local terms energy: -119.053746 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -368.700091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.700091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.457831 (E_RNA) where: Base-Base interactions energy: -252.510 where: short stacking energy: -118.009 Base-Backbone interact. energy: -0.027 local terms energy: -116.920932 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -358.078966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.078966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.673461 (E_RNA) where: Base-Base interactions energy: -246.142 where: short stacking energy: -101.700 Base-Backbone interact. energy: -0.740 local terms energy: -111.791247 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -372.057826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.057826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.571377 (E_RNA) where: Base-Base interactions energy: -242.266 where: short stacking energy: -125.605 Base-Backbone interact. energy: -0.106 local terms energy: -130.199312 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -464.032831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.032831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.171931 (E_RNA) where: Base-Base interactions energy: -320.141 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.316 local terms energy: -143.715623 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -464.029077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.029077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.144729 (E_RNA) where: Base-Base interactions energy: -330.115 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.741 local terms energy: -133.288793 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -38.113 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: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -450.740447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.740447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.299658 (E_RNA) where: Base-Base interactions energy: -309.044 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.040 local terms energy: -142.215490 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -45.520 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: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -450.608371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.608371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.988479 (E_RNA) where: Base-Base interactions energy: -310.808 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.064 local terms energy: -140.116077 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -44.731 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: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -435.886408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.886408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.141618 (E_RNA) where: Base-Base interactions energy: -300.916 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.632 local terms energy: -134.593023 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -39.348 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: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -427.075004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.075004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.196683 (E_RNA) where: Base-Base interactions energy: -288.795 where: short stacking energy: -125.240 Base-Backbone interact. energy: -0.206 local terms energy: -139.195531 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 1.122 (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: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -378.203639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.203639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.426507 (E_RNA) where: Base-Base interactions energy: -258.551 where: short stacking energy: -117.080 Base-Backbone interact. energy: -1.195 local terms energy: -118.680661 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -33.186 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: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -369.181830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.181830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.383299 (E_RNA) where: Base-Base interactions energy: -237.751 where: short stacking energy: -109.589 Base-Backbone interact. energy: 1.390 local terms energy: -133.022070 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -359.054428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.054428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.276820 (E_RNA) where: Base-Base interactions energy: -245.046 where: short stacking energy: -119.418 Base-Backbone interact. energy: -0.328 local terms energy: -113.902255 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -359.046999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.046999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.080597 (E_RNA) where: Base-Base interactions energy: -246.062 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.281 local terms energy: -113.737603 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 1.034 (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: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -463.996872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.996872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.998411 (E_RNA) where: Base-Base interactions energy: -312.674 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.022 local terms energy: -151.302577 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -471.196863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.196863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.353233 (E_RNA) where: Base-Base interactions energy: -321.572 where: short stacking energy: -139.473 Base-Backbone interact. energy: -0.626 local terms energy: -149.155068 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -41.670 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: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -460.142612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.142612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.283870 (E_RNA) where: Base-Base interactions energy: -320.160 where: short stacking energy: -137.863 Base-Backbone interact. energy: -0.360 local terms energy: -139.763431 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -40.170 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: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -434.071926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.071926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.147771 (E_RNA) where: Base-Base interactions energy: -292.401 where: short stacking energy: -143.810 Base-Backbone interact. energy: -0.313 local terms energy: -141.433541 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -44.731 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: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -455.644521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.644521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.838764 (E_RNA) where: Base-Base interactions energy: -320.011 where: short stacking energy: -132.662 Base-Backbone interact. energy: 0.076 local terms energy: -135.903799 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -382.270260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.270260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.362471 (E_RNA) where: Base-Base interactions energy: -247.518 where: short stacking energy: -121.274 Base-Backbone interact. energy: -1.602 local terms energy: -133.241795 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -403.715534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.715534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.984917 (E_RNA) where: Base-Base interactions energy: -280.598 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.369 local terms energy: -123.018125 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -34.544 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: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -371.600251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.600251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.920259 (E_RNA) where: Base-Base interactions energy: -245.914 where: short stacking energy: -115.966 Base-Backbone interact. energy: -0.234 local terms energy: -125.772119 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -363.795620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.795620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.750614 (E_RNA) where: Base-Base interactions energy: -245.815 where: short stacking energy: -104.763 Base-Backbone interact. energy: -0.155 local terms energy: -118.780801 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -349.133000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.133000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.682695 (E_RNA) where: Base-Base interactions energy: -250.485 where: short stacking energy: -100.636 Base-Backbone interact. energy: -1.171 local terms energy: -98.027360 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -475.196176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.196176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.227532 (E_RNA) where: Base-Base interactions energy: -328.315 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.009 local terms energy: -148.903169 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -44.534 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: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -465.668210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.668210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.628702 (E_RNA) where: Base-Base interactions energy: -326.017 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.052 local terms energy: -141.560440 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -455.415719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.415719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.472666 (E_RNA) where: Base-Base interactions energy: -327.606 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.374 local terms energy: -127.493018 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -34.884 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: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -440.979746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.979746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.193638 (E_RNA) where: Base-Base interactions energy: -288.195 where: short stacking energy: -139.282 Base-Backbone interact. energy: 0.626 local terms energy: -153.624089 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -442.021959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.021959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.371736 (E_RNA) where: Base-Base interactions energy: -311.070 where: short stacking energy: -136.737 Base-Backbone interact. energy: -0.431 local terms energy: -130.871405 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -426.706082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.706082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.598259 (E_RNA) where: Base-Base interactions energy: -294.384 where: short stacking energy: -144.460 Base-Backbone interact. energy: -0.181 local terms energy: -135.033273 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -42.201 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: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -407.839140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.839140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.229709 (E_RNA) where: Base-Base interactions energy: -270.421 where: short stacking energy: -127.521 Base-Backbone interact. energy: 0.100 local terms energy: -137.909365 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -408.757940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.757940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.194959 (E_RNA) where: Base-Base interactions energy: -270.034 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.157 local terms energy: -139.003797 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -42.352 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: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -347.218075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.218075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.215459 (E_RNA) where: Base-Base interactions energy: -228.090 where: short stacking energy: -105.376 Base-Backbone interact. energy: 1.222 local terms energy: -122.347934 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -344.526440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.526440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.186520 (E_RNA) where: Base-Base interactions energy: -227.421 where: short stacking energy: -107.383 Base-Backbone interact. energy: -0.071 local terms energy: -117.694895 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -464.926498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.926498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.799530 (E_RNA) where: Base-Base interactions energy: -314.371 where: short stacking energy: -153.400 Base-Backbone interact. energy: 0.185 local terms energy: -152.613075 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -45.448 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: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -465.193359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.193359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.375136 (E_RNA) where: Base-Base interactions energy: -324.683 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.095 local terms energy: -141.597395 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -454.701313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.701313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.013547 (E_RNA) where: Base-Base interactions energy: -303.818 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.528 local terms energy: -150.666952 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -38.551 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: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -433.457547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.457547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.698077 (E_RNA) where: Base-Base interactions energy: -299.207 where: short stacking energy: -138.224 Base-Backbone interact. energy: -0.267 local terms energy: -134.224338 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -32.350 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: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -425.186356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.186356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.409531 (E_RNA) where: Base-Base interactions energy: -292.452 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.267 local terms energy: -132.691011 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -432.838930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.838930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.949619 (E_RNA) where: Base-Base interactions energy: -294.106 where: short stacking energy: -136.096 Base-Backbone interact. energy: -0.028 local terms energy: -139.815946 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -400.613968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.613968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.973834 (E_RNA) where: Base-Base interactions energy: -275.148 where: short stacking energy: -135.390 Base-Backbone interact. energy: 0.793 local terms energy: -126.618755 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -36.080 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: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -383.906037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.906037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.195276 (E_RNA) where: Base-Base interactions energy: -253.419 where: short stacking energy: -114.891 Base-Backbone interact. energy: -0.555 local terms energy: -130.221985 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -31.834 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: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -361.971175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.971175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.328388 (E_RNA) where: Base-Base interactions energy: -246.828 where: short stacking energy: -109.957 Base-Backbone interact. energy: 2.582 local terms energy: -118.081992 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -330.035815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.035815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.112896 (E_RNA) where: Base-Base interactions energy: -216.820 where: short stacking energy: -100.694 Base-Backbone interact. energy: -1.242 local terms energy: -113.051034 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 1.077 (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: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -467.212526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.212526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.181970 (E_RNA) where: Base-Base interactions energy: -319.950 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.001 local terms energy: -149.230550 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -41.819 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: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -450.588286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.588286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.943419 (E_RNA) where: Base-Base interactions energy: -307.870 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.501 local terms energy: -142.572424 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -457.671162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.671162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.779647 (E_RNA) where: Base-Base interactions energy: -315.414 where: short stacking energy: -132.966 Base-Backbone interact. energy: -0.162 local terms energy: -142.204056 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -422.612415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.612415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.982078 (E_RNA) where: Base-Base interactions energy: -304.454 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.355 local terms energy: -118.172919 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -29.441 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: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -440.330776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.330776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.067536 (E_RNA) where: Base-Base interactions energy: -292.807 where: short stacking energy: -127.402 Base-Backbone interact. energy: -0.246 local terms energy: -149.014575 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -414.530588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.530588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.729659 (E_RNA) where: Base-Base interactions energy: -283.790 where: short stacking energy: -129.296 Base-Backbone interact. energy: 0.063 local terms energy: -131.002193 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -37.164 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: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -377.630138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.630138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.826990 (E_RNA) where: Base-Base interactions energy: -259.973 where: short stacking energy: -113.774 Base-Backbone interact. energy: -1.062 local terms energy: -116.792051 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -38.418 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: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -396.584352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.584352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.873169 (E_RNA) where: Base-Base interactions energy: -269.854 where: short stacking energy: -120.973 Base-Backbone interact. energy: -0.017 local terms energy: -127.002468 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -38.843 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: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -354.783225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.783225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.104973 (E_RNA) where: Base-Base interactions energy: -240.760 where: short stacking energy: -109.165 Base-Backbone interact. energy: 1.160 local terms energy: -115.504429 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -35.814 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: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -341.092258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.092258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.386848 (E_RNA) where: Base-Base interactions energy: -233.436 where: short stacking energy: -113.260 Base-Backbone interact. energy: -0.147 local terms energy: -107.803305 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -30.897 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: 497 Temperature: 0.900000 Total energy: -471.097949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.097949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.123405 (E_RNA) where: Base-Base interactions energy: -336.011 where: short stacking energy: -153.675 Base-Backbone interact. energy: 0.028 local terms energy: -137.140373 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -469.016997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.016997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.347758 (E_RNA) where: Base-Base interactions energy: -322.587 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.004 local terms energy: -146.756701 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -43.449 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: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -448.218737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.218737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.324869 (E_RNA) where: Base-Base interactions energy: -312.338 where: short stacking energy: -134.322 Base-Backbone interact. energy: -0.562 local terms energy: -135.425215 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -433.800767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.800767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.992496 (E_RNA) where: Base-Base interactions energy: -310.934 where: short stacking energy: -124.334 Base-Backbone interact. energy: -0.464 local terms energy: -122.595275 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -37.192 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: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -443.608285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.608285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.212588 (E_RNA) where: Base-Base interactions energy: -302.328 where: short stacking energy: -132.780 Base-Backbone interact. energy: -0.355 local terms energy: -142.530226 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -413.905106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.905106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.508549 (E_RNA) where: Base-Base interactions energy: -282.889 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.214 local terms energy: -131.405077 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -395.420938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.420938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.805784 (E_RNA) where: Base-Base interactions energy: -270.885 where: short stacking energy: -139.043 Base-Backbone interact. energy: -0.006 local terms energy: -125.914652 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -366.781748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.781748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.474038 (E_RNA) where: Base-Base interactions energy: -246.249 where: short stacking energy: -114.344 Base-Backbone interact. energy: -0.159 local terms energy: -121.065618 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -344.879891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.879891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.108479 (E_RNA) where: Base-Base interactions energy: -229.987 where: short stacking energy: -106.870 Base-Backbone interact. energy: -0.318 local terms energy: -114.803057 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -32.107 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: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -357.420541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.420541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.743198 (E_RNA) where: Base-Base interactions energy: -243.197 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.266 local terms energy: -115.280043 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -477.634684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.634684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.138549 (E_RNA) where: Base-Base interactions energy: -324.395 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.002 local terms energy: -154.741230 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -467.492032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.492032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.980239 (E_RNA) where: Base-Base interactions energy: -314.003 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.167 local terms energy: -153.810342 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -46.985 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: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -453.795550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.795550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.068181 (E_RNA) where: Base-Base interactions energy: -325.500 where: short stacking energy: -129.086 Base-Backbone interact. energy: -0.396 local terms energy: -128.171370 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -32.809 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: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -457.035419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.035419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.206860 (E_RNA) where: Base-Base interactions energy: -310.210 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.711 local terms energy: -146.285174 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -42.623 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: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -437.380930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.380930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.469708 (E_RNA) where: Base-Base interactions energy: -297.503 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.374 local terms energy: -139.593049 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -40.950 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: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -419.928263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.928263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.346742 (E_RNA) where: Base-Base interactions energy: -288.659 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.467 local terms energy: -131.221112 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -385.855110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.855110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.984601 (E_RNA) where: Base-Base interactions energy: -270.453 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.255 local terms energy: -115.277042 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -362.488289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.488289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.294250 (E_RNA) where: Base-Base interactions energy: -242.262 where: short stacking energy: -110.756 Base-Backbone interact. energy: -0.324 local terms energy: -120.708417 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.806 (S_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: 498 Temperature: 1.300000 Total energy: -365.924612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.924612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.122734 (E_RNA) where: Base-Base interactions energy: -241.398 where: short stacking energy: -119.901 Base-Backbone interact. energy: -0.064 local terms energy: -124.660139 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -368.513363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.513363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.008496 (E_RNA) where: Base-Base interactions energy: -243.514 where: short stacking energy: -102.729 Base-Backbone interact. energy: -1.017 local terms energy: -124.476768 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -29.047 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: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -479.902992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.902992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.117293 (E_RNA) where: Base-Base interactions energy: -323.798 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.248 local terms energy: -157.071292 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -464.458960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.458960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.542458 (E_RNA) where: Base-Base interactions energy: -306.567 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.021 local terms energy: -157.954315 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -448.710622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.710622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.909454 (E_RNA) where: Base-Base interactions energy: -313.222 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.400 local terms energy: -136.287085 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -449.525175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.525175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.688735 (E_RNA) where: Base-Base interactions energy: -308.467 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.103 local terms energy: -141.117952 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -40.688 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: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -427.986138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.986138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.324922 (E_RNA) where: Base-Base interactions energy: -306.619 where: short stacking energy: -143.102 Base-Backbone interact. energy: 0.139 local terms energy: -127.845275 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 6.339 (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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -453.071991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.071991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.146067 (E_RNA) where: Base-Base interactions energy: -318.254 where: short stacking energy: -128.461 Base-Backbone interact. energy: -0.340 local terms energy: -134.552268 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -394.579546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.579546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.442626 (E_RNA) where: Base-Base interactions energy: -264.396 where: short stacking energy: -118.593 Base-Backbone interact. energy: -0.047 local terms energy: -130.999880 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -351.489807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.489807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.912094 (E_RNA) where: Base-Base interactions energy: -232.364 where: short stacking energy: -99.696 Base-Backbone interact. energy: -0.078 local terms energy: -119.470318 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -353.507624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.507624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.748696 (E_RNA) where: Base-Base interactions energy: -228.233 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.507 local terms energy: -125.008982 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -359.620536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.620536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.820730 (E_RNA) where: Base-Base interactions energy: -249.135 where: short stacking energy: -119.517 Base-Backbone interact. energy: -0.131 local terms energy: -110.555085 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -29.189 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: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -474.214309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.214309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.593435 (E_RNA) where: Base-Base interactions energy: -315.191 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.002 local terms energy: -159.400913 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -46.254 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: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -455.026281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.026281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.642358 (E_RNA) where: Base-Base interactions energy: -307.076 where: short stacking energy: -142.790 Base-Backbone interact. energy: -0.058 local terms energy: -149.508592 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -450.249544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.249544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.400751 (E_RNA) where: Base-Base interactions energy: -315.852 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.326 local terms energy: -134.222909 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -34.578 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: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -434.266414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.266414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.360537 (E_RNA) where: Base-Base interactions energy: -306.998 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.089 local terms energy: -127.273249 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -431.558246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.558246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.663847 (E_RNA) where: Base-Base interactions energy: -307.455 where: short stacking energy: -128.295 Base-Backbone interact. energy: -0.388 local terms energy: -123.821113 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -402.250316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.250316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.955014 (E_RNA) where: Base-Base interactions energy: -285.449 where: short stacking energy: -129.770 Base-Backbone interact. energy: -0.093 local terms energy: -120.413476 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -422.515298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.515298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.670411 (E_RNA) where: Base-Base interactions energy: -275.289 where: short stacking energy: -130.066 Base-Backbone interact. energy: -0.007 local terms energy: -147.375280 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -44.526 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: 500 Temperature: 1.250000 Total energy: -357.903954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.903954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.244164 (E_RNA) where: Base-Base interactions energy: -241.423 where: short stacking energy: -108.253 Base-Backbone interact. energy: -0.224 local terms energy: -116.597035 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -29.052 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: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -353.974939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.974939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.664154 (E_RNA) where: Base-Base interactions energy: -232.326 where: short stacking energy: -121.326 Base-Backbone interact. energy: 0.107 local terms energy: -122.445119 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -345.986400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.986400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.221384 (E_RNA) where: Base-Base interactions energy: -231.204 where: short stacking energy: -111.555 Base-Backbone interact. energy: -0.015 local terms energy: -115.002045 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -32.835 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)